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Showing NP-Card for n-[3-(methylsulfanyl)propyl]carbamimidothioic acid (NP0198365)

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Record Information
Version2.0
Created at2022-09-04 16:48:20 UTC
Updated at2022-09-04 16:48:20 UTC
NP-MRD IDNP0198365
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[3-(methylsulfanyl)propyl]carbamimidothioic acid
DescriptionN-[3-(methylsulfanyl)propyl]carbamimidothioic acid belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. n-[3-(methylsulfanyl)propyl]carbamimidothioic acid is found in Physaria globosa. N-[3-(methylsulfanyl)propyl]carbamimidothioic acid is a very weakly acidic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)


  Mrv1533004251503492D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   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
    3.1895    1.8414    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
    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
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7066    0.3688   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.4119   -0.6353 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.2646    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.3183    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -0.0423    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.6091    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.4889    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.2069   -1.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -1.1304    0.7240 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.3313   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -0.3227   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6044   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.0245    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.3534    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.1236    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.3979    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.0660    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.3893   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.1213    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.1148   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -0.1772   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
M  END
Download

3D SDF for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)


  Mrv1533004251503492D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   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
    3.1895    1.8414    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
    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
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCNC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2S2/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)

> <INCHI_KEY>
ZMBHPXKKYAHSOP-UHFFFAOYSA-N

> <FORMULA>
C5H12N2S2

> <MOLECULAR_WEIGHT>
164.29

> <EXACT_MASS>
164.044190742

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.490281389397577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(methylsulfanyl)propyl]thiourea

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7579481213333334

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45898464274975

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.777158599777728

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
47.8675

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)propylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)

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PDB for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.286   3.437   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
HETATM    9  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)
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SMILES for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)
CSCCCNC(N)=S
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INCHI for NP0198365 (n-[3-(methylsulfanyl)propyl]carbamimidothioic acid)
InChI=1S/C5H12N2S2/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
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Synonyms
ValueSource
N-[3-(Methylsulfanyl)propyl]carbamimidothioateGenerator
N-[3-(Methylsulphanyl)propyl]carbamimidothioateGenerator
N-[3-(Methylsulphanyl)propyl]carbamimidothioic acidGenerator
Chemical FormulaC5H12N2S2
Average Mass164.2900 Da
Monoisotopic Mass164.04419 Da
IUPAC Name[3-(methylsulfanyl)propyl]thiourea
Traditional Name3-(methylsulfanyl)propylthiourea
CAS Registry NumberNot Available
SMILES
CSCCCNC(N)=S
InChI Identifier
InChI=1S/C5H12N2S2/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChI KeyZMBHPXKKYAHSOP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Physaria globosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioureas  
Sub ClassNot Available
Direct ParentThioureas  
Alternative Parents
Substituents
  • Thiourea
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • 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
logP0.71ALOGPS
logP0.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.87 m³·mol⁻¹ChemAxon
Polarizability18.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23143325  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]