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Showing NP-Card for Carbanilide (NP0084600)

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Record Information
Version2.0
Created at2022-04-29 05:17:48 UTC
Updated at2022-04-29 05:17:48 UTC
NP-MRD IDNP0084600
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarbanilide
DescriptionCarbanilide, also known as diphenylurea or diphenylcarbamide, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Carbanilide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Carbanilide has been detected, but not quantified in, fruits. Carbanilide is found in Cocos nucifera . Carbanilide was first documented in 1995 (PMID: 7498450). This could make carbanilide a potential biomarker for the consumption of these foods (PMID: 20727675).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084600 (Carbanilide)

BSU
  Mrv0541 02241213282D          

 16 17  0  0  0  0            999 V2000
   -0.9845   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
Download

3D MOL for NP0084600 (Carbanilide)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0080   -0.8254    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.1872   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.6803   -0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.0685   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.8538   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    0.3778   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -0.9175    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.6740    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -1.2122    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.8230   -0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.4549   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    1.2303   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    0.9477   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -0.1307    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -0.9236    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.6161    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    1.5623   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    1.8605   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    1.0393   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -1.2554    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -2.6816    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.8633    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.6883   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    2.0964   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    1.6175   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -0.3331    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -1.7882    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.2666    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

3D SDF for NP0084600 (Carbanilide)

BSU
  Mrv0541 02241213282D          

 16 17  0  0  0  0            999 V2000
   -0.9845   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

> <INCHI_KEY>
GWEHVDNNLFDJLR-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O

> <MOLECULAR_WEIGHT>
212.2472

> <EXACT_MASS>
212.094963016

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.914953291481243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diphenylurea

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1186551609999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.354146234688113

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534015595804641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539614945606808

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
66.05280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diphenylurea

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0084600 (Carbanilide)

Download
PDB for NP0084600 (Carbanilide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: BSU                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.838  -0.486   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.504   0.284   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.504   1.824   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.830  -0.486   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.838  -2.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.504  -2.796   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.504  -4.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.838  -5.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.171  -4.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.171  -2.796   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.830   2.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.830   4.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.163   4.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.497   4.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.497   2.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.163   1.824   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   11                                                       
CONECT    4    2                                                            
CONECT    5    1    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    3   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0084600 (Carbanilide)
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SMILES for NP0084600 (Carbanilide)
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1
Download
INCHI for NP0084600 (Carbanilide)
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
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View in JSmol
Synonyms
ValueSource
1,3-DiphenylcarbamideChEBI
DiphenylcarbamideChEBI
DiphenylureaChEBI
N,N'-diphenylureaChEBI
N-Phenyl-n'-phenylureaChEBI
S-DiphenylureaChEBI
Sym-diphenylureaChEBI
1, 3-DiphenylureaHMDB
1,3-Diphenyl-ureaHMDB
1,3-DiphenylureaHMDB
AcarditeHMDB
Acardite IHMDB
BSUHMDB
CentraliteHMDB
KarbanilidHMDB
N,N'-difenylmocovinaHMDB
N,N'-diphenyl-ureaHMDB
N,N-DiphenylureaHMDB
Urea-based compound, 7HMDB
Zeonet uHMDB
CarbanilideChEBI
Chemical FormulaC13H12N2O
Average Mass212.2472 Da
Monoisotopic Mass212.09496 Da
IUPAC Name1,3-diphenylurea
Traditional Name1,3-diphenylurea
CAS Registry NumberNot Available
SMILES
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChI KeyGWEHVDNNLFDJLR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cocos nuciferaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Isourea
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.1ALOGPS
logP3.12ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.05 m³·mol⁻¹ChemAxon
Polarizability21.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032066  
DrugBank IDDB07496  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008775  
KNApSAcK IDNot Available
Chemspider ID7314  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7595  
PDB IDBSU  
ChEBI ID41320  
Good Scents IDNot Available
References
General References
  1. Miller TR, Colquhoun DR, Halden RU: Identification of wastewater bacteria involved in the degradation of triclocarban and its non-chlorinated congener. J Hazard Mater. 2010 Nov 15;183(1-3):766-72. doi: 10.1016/j.jhazmat.2010.07.092.  Epub 2010 Jul 30. [PubMed:20727675  ] 
  2. Kobayashi H, Morisaki N, Tago Y, Hashimoto Y, Iwasaki S, Kawachi E, Nagata R, Shudo K: Identification of a major cytokinin in coconut milk. Experientia. 1995 Nov 15;51(11):1081-4. doi: 10.1007/BF01946921. [PubMed:7498450  ]