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Showing NP-Card for n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid (NP0214783)

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Record Information
Version2.0
Created at2022-09-05 14:11:00 UTC
Updated at2022-09-05 14:11:01 UTC
NP-MRD IDNP0214783
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid
DescriptionN-[4-(methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioic acid belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). n-[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-[4-(methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)


  Mrv1652309052216112D          

 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
  3  2  1  4  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 NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.5963   -0.3692    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    1.0531    0.4767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577    1.1358   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    0.2381   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.7957   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.5929    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.7100   -0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.4145   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -0.5728   -1.7661 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    0.1299    1.1933 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.5046    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731   -1.1453   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -0.0416   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.8268    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.8831   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    0.2773   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.8232   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -0.6566    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -1.3857    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.4030    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    0.7333   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.4737    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    0.4002    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -0.2772    0.8043 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 NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)


  Mrv1652309052216112D          

 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
  3  2  1  4  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>
NP0214783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC=CCCN=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)

> <INCHI_KEY>
QBIPIEGWMMKSHS-UHFFFAOYSA-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-[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-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)

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PDB for NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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 NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
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SMILES for NP0214783 (n-[4-(methylsulfanyl)but-3-en-1-yl]methylsulfanylcarboimidothioic acid)
CSC=CCCN=C(S)SC
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INCHI for NP0214783 (n-[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)
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View in JSmol
Synonyms
ValueSource
N-[4-(Methylsulfanyl)but-3-en-1-yl](methylsulfanyl)carboimidothioateGenerator
N-[4-(Methylsulphanyl)but-3-en-1-yl](methylsulphanyl)carboimidothioateGenerator
N-[4-(Methylsulphanyl)but-3-en-1-yl](methylsulphanyl)carboimidothioic acidGenerator
Chemical FormulaC7H13NS3
Average Mass207.3700 Da
Monoisotopic Mass207.02101 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CSC=CCCN=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)
InChI KeyQBIPIEGWMMKSHS-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
Raphanus sativusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentHemiacetals  
Alternative Parents
Substituents
  • Thioenolether
    • 

  • Hemiacetal
    • 

  • Dithiohemiacetal
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110477637  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86163577  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]