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Showing NP-Card for Isobutylidene (NP0046303)

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Record Information
Version2.0
Created at2022-03-17 19:55:52 UTC
Updated at2022-03-17 19:55:52 UTC
NP-MRD IDNP0046303
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsobutylidene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046303 (Isobutylidene)


  Mrv0541 02241221272D          

 12 11  0  0  0  0            999 V2000
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0046303 (Isobutylidene)

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3D SDF for NP0046303 (Isobutylidene)

  Mrv0541 02241221272D          

 12 11  0  0  0  0            999 V2000
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(NC(N)=O)NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)

> <INCHI_KEY>
QFHMNFAUXJAINK-UHFFFAOYSA-N

> <FORMULA>
C6H14N4O2

> <MOLECULAR_WEIGHT>
174.201

> <EXACT_MASS>
174.111675712

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.41142686262079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(carbamoylamino)-2-methylpropyl]urea

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-0.9960100219999997

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.99494729403779

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.556787818985612

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8416115655969807

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
42.6466

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(carbamoylamino)-2-methylpropylurea

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046303 (Isobutylidene)
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PDB for NP0046303 (Isobutylidene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.621  -0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.954  -3.437   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.620  -1.127   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       8.621  -3.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0046303 (Isobutylidene)
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SMILES for NP0046303 (Isobutylidene)
CC(C)C(NC(N)=O)NC(N)=O
Download
INCHI for NP0046303 (Isobutylidene)
InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)
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View in JSmol
Synonyms
ValueSource
Diureido isobutaneMeSH
Isobutylidene diureaMeSH
Isobutylidene ureaMeSH
DUIBMeSH
Chemical FormulaC6H14N4O2
Average Mass174.2010 Da
Monoisotopic Mass174.11168 Da
IUPAC Name[1-(carbamoylamino)-2-methylpropyl]urea
Traditional Name1-(carbamoylamino)-2-methylpropylurea
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(N)=O)NC(N)=O
InChI Identifier
InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)
InChI KeyQFHMNFAUXJAINK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassUreas  
Direct ParentUreas  
Alternative Parents
Substituents
  • Urea
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP-1.2ALOGPS
logP-1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability17.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003951  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22478  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available