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Showing NP-Card for n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid (NP0256258)

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Record Information
Version2.0
Created at2022-09-07 21:00:48 UTC
Updated at2022-09-07 21:00:49 UTC
NP-MRD IDNP0256258
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid
DescriptionN-[2-(4-hydroxyphenyl)ethenyl](methylsulfanyl)carboimidothioic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid is found in Sertularia marginata. N-[2-(4-hydroxyphenyl)ethenyl](methylsulfanyl)carboimidothioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)


  Mrv1533004241505462D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    5.2603    0.4113    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.2723    0.0578 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.3994    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -2.8083   -0.2594 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.2832    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.3924    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.2759   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.2153   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.9498   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.8913   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    0.1321   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    0.0994   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.5822    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.5362    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    1.0821   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.7705    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.4531    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.6471    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.0260    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    0.8872   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.5451   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.4622   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787    0.7802    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.1916    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -1.1109    1.2912 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)


  Mrv1533004241505462D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=S)NC=CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NOS2/c1-14-10(13)11-7-6-8-2-4-9(12)5-3-8/h2-7,12H,1H3,(H,11,13)

> <INCHI_KEY>
OPOPSTAOKBUQNZ-UHFFFAOYSA-N

> <FORMULA>
C10H11NOS2

> <MOLECULAR_WEIGHT>
225.32

> <EXACT_MASS>
225.028206326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
24.22239046141759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-hydroxyphenyl)ethenyl](methylsulfanyl)carbothioamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
3.261426010666667

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.316854764742494

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453178372438085

> <JCHEM_PKA_STRONGEST_BASIC>
-5.955069767692742

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
66.71440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)

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PDB for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.667   6.160   0.000  0.00  0.00           S+0
HETATM    5  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)
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SMILES for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)
CSC(=S)NC=CC1=CC=C(O)C=C1
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INCHI for NP0256258 (n-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarboimidothioic acid)
InChI=1S/C10H11NOS2/c1-14-10(13)11-7-6-8-2-4-9(12)5-3-8/h2-7,12H,1H3,(H,11,13)
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View in JSmol
Synonyms
ValueSource
N-[2-(4-Hydroxyphenyl)ethenyl](methylsulfanyl)carboimidothioateGenerator
N-[2-(4-Hydroxyphenyl)ethenyl](methylsulphanyl)carboimidothioateGenerator
N-[2-(4-Hydroxyphenyl)ethenyl](methylsulphanyl)carboimidothioic acidGenerator
Chemical FormulaC10H11NOS2
Average Mass225.3200 Da
Monoisotopic Mass225.02821 Da
IUPAC NameN-[2-(4-hydroxyphenyl)ethenyl](methylsulfanyl)carbothioamide
Traditional NameN-[2-(4-hydroxyphenyl)ethenyl]methylsulfanylcarbothioamide
CAS Registry NumberNot Available
SMILES
CSC(=S)NC=CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C10H11NOS2/c1-14-10(13)11-7-6-8-2-4-9(12)5-3-8/h2-7,12H,1H3,(H,11,13)
InChI KeyOPOPSTAOKBUQNZ-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
Tridentata marginataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Dithiohemiacetal
    • 

  • Hemiacetal
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.03ALOGPS
logP3.26ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.71 m³·mol⁻¹ChemAxon
Polarizability24.22 ųChemAxon
Number of Rings1ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]