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Showing NP-Card for n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid (NP0277906)

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Record Information
Version2.0
Created at2022-09-09 02:44:43 UTC
Updated at2022-09-09 02:44:43 UTC
NP-MRD IDNP0277906
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[5-(methylsulfanyl)pentyl]carbamimidothioic acid
DescriptionN-[5-(methylsulfanyl)pentyl]carbamimidothioic acid belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid is found in Erysimum cuspidatum. N-[5-(methylsulfanyl)pentyl]carbamimidothioic acid is a very weakly acidic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)


  Mrv1533004191521062D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.2643    0.2710    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.3883   -0.5797 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    0.7000   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.5302    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.8956    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -1.4681   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -0.8724   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.4920   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    1.1372   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.4224    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    2.6951   -0.6537 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -0.5858    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.6666    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    1.0413    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.3140   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    1.7505   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.2854    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    0.6984    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -1.4753    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.0593    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.4429   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -2.5979    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -1.0183    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -1.5060   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    1.0302   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    0.4667    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -0.1912   -0.3112 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)


  Mrv1533004191521062D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCNC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2S2/c1-11-6-4-2-3-5-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)

> <INCHI_KEY>
ZZFWHYVLVJMUBK-UHFFFAOYSA-N

> <FORMULA>
C7H16N2S2

> <MOLECULAR_WEIGHT>
192.34

> <EXACT_MASS>
192.075490871

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.700588345813006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(methylsulfanyl)pentyl]thiourea

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.7198794573333336

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.459287827785786

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.777763758264108

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
57.113099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methylsulfanyl)pentylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)

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PDB for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.596   4.771   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.598   4.771   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0      14.932   2.461   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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)
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SMILES for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)
CSCCCCCNC(N)=S
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INCHI for NP0277906 (n-[5-(methylsulfanyl)pentyl]carbamimidothioic acid)
InChI=1S/C7H16N2S2/c1-11-6-4-2-3-5-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
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View in JSmol
Synonyms
ValueSource
N-[5-(Methylsulfanyl)pentyl]carbamimidothioateGenerator
N-[5-(Methylsulphanyl)pentyl]carbamimidothioateGenerator
N-[5-(Methylsulphanyl)pentyl]carbamimidothioic acidGenerator
Chemical FormulaC7H16N2S2
Average Mass192.3400 Da
Monoisotopic Mass192.07549 Da
IUPAC Name[5-(methylsulfanyl)pentyl]thiourea
Traditional Name5-(methylsulfanyl)pentylthiourea
CAS Registry NumberNot Available
SMILES
CSCCCCCNC(N)=S
InChI Identifier
InChI=1S/C7H16N2S2/c1-11-6-4-2-3-5-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
InChI KeyZZFWHYVLVJMUBK-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
Erysimum cuspidatumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassIsothioureas  
Sub ClassNot Available
Direct ParentIsothioureas  
Alternative Parents
Substituents
  • Isothiourea
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Carboximidamide
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • 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
logP1.44ALOGPS
logP1.72ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.11 m³·mol⁻¹ChemAxon
Polarizability22.7 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 Compound103691566  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]