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Showing NP-Card for n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid (NP0260726)

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Record Information
Version2.0
Created at2022-09-08 02:58:26 UTC
Updated at2022-09-08 02:58:26 UTC
NP-MRD IDNP0260726
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid
DescriptionN-[(3E)-4-(methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioic acid belongs to the class of organic compounds known as dithiocarbamic acid esters. These are organosulfur compounds with the general formula R3SC(=S)N(R1)R2; R1-R2 = H or organyl group, R3 = organyl. n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid is found in Raphanus sativus. Based on a literature review very few articles have been published on N-[(3E)-4-(methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)


  Mrv1652309082204582D          

 11 10  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -5.0798   -0.4687    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    0.8935   -0.3628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.4201   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    0.6942    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    0.3322    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.3693   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -0.7044   -1.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.4997   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620   -1.1887   -1.2867 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.4087    0.8828 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    0.4811    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945   -1.0787   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   -1.1173    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -0.1038    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.0921   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    1.2093    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.2851    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.2726    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -1.3225   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.2439   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -0.4454   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -0.4781    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    1.2698    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.6120    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)


  Mrv1652309082204582D          

 11 10  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS\C=C\CCN=C(S)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+

> <INCHI_KEY>
QBIPIEGWMMKSHS-GQCTYLIASA-N

> <FORMULA>
C7H13NS3

> <MOLECULAR_WEIGHT>
207.37

> <EXACT_MASS>
207.021012945

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.862923097102865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3E)-4-(methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioic acid

> <JCHEM_LOGP>
3.013448429715049

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.652342519448112

> <JCHEM_PKA_STRONGEST_BASIC>
5.11041826990274

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
60.6974

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3E)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)

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PDB for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.930   4.001   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.770   1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
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SMILES for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
CS\C=C\CCN=C(S)SC
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INCHI for NP0260726 (n-[(3e)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+
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View in JSmol
Synonyms
ValueSource
N-[(3E)-4-(Methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioateGenerator
N-[(3E)-4-(Methylsulphanyl)but-3-en-1-yl](methylsulphanyl)carboimidothioateGenerator
N-[(3E)-4-(Methylsulphanyl)but-3-en-1-yl](methylsulphanyl)carboimidothioic acidGenerator
Chemical FormulaC7H13NS3
Average Mass207.3700 Da
Monoisotopic Mass207.02101 Da
IUPAC NameN-[(3E)-4-(methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioic acid
Traditional NameN-[(3E)-4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid
CAS Registry NumberNot Available
SMILES
CS\C=C\CCN=C(S)SC
InChI Identifier
InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChI KeyQBIPIEGWMMKSHS-GQCTYLIASA-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
Raphanus sativusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithiocarbamic acid esters. These are organosulfur compounds with the general formula R3SC(=S)N(R1)R2; R1-R2 =  H or organyl group, R3 = organyl.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassDithiocarbamic acids and derivatives  
Sub ClassDithiocarbamic acid esters  
Direct ParentDithiocarbamic acid esters  
Alternative Parents
Substituents
  • Dithiocarbamic acid ester
    • 

  • Thioenolether
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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
logP3.01ChemAxon
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)5.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.7 m³·mol⁻¹ChemAxon
Polarizability22.86 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 ID8437922  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10262443  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]