NP-MRD: Showing NP-Card for (2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid (NP0196751)

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Record Information

Version

2.0

Created at

2022-09-04 14:53:35 UTC

Updated at

2022-09-04 14:53:36 UTC

NP-MRD ID

NP0196751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid

Description

Sinharine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Sinharine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.9827    1.6820   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    2.4598   -1.4940 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.2011   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    1.1013   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.8929    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3087    1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.7321    0.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    1.4750    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.6600    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.6873   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.7217    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -3.0304    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -3.3528   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -2.3240   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -1.0185   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645    1.8207   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.6087   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    2.1804    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    2.9181   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.3800    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.6564    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    2.4860    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    1.1078    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    1.2567   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.5699    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.4880    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -3.8376    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -4.3519   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -2.5453   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.2099   -1.9435 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652309042216532D          

 15 15  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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 O   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
    0.0000    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS\C=C\C(O)=NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NOS/c1-15-10-8-12(14)13-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,14)/b10-8+

> <INCHI_KEY>
INUPOERVCMJSKS-CSKARUKUSA-N

> <FORMULA>
C12H15NOS

> <MOLECULAR_WEIGHT>
221.32

> <EXACT_MASS>
221.087435281

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.1867180051473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(methylsulfanyl)-N-(2-phenylethyl)prop-2-enimidic acid

> <JCHEM_LOGP>
2.3907982105864507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.938195114191061

> <JCHEM_PKA_STRONGEST_BASIC>
6.908263256483744

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
66.74870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(methylsulfanyl)-N-(2-phenylethyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.667  10.780   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  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                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅NOS

Average Mass

221.3200 Da

Monoisotopic Mass

221.08744 Da

IUPAC Name

(2E)-3-(methylsulfanyl)-N-(2-phenylethyl)prop-2-enimidic acid

Traditional Name

(2E)-3-(methylsulfanyl)-N-(2-phenylethyl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CS\C=C\C(O)=NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H15NOS/c1-15-10-8-12(14)13-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,14)/b10-8+

InChI Key

INUPOERVCMJSKS-CSKARUKUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Vinylogous thioester
Acrylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Thioenolether
Carboxylic acid derivative
Sulfenyl compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.39	ChemAxon
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	6.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.75 m³·mol⁻¹	ChemAxon
Polarizability	25.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9141285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10966074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid (NP0196751)

MOL for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

3D MOL for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

3D SDF for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

3D-SDF for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

PDB for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

3D PDB for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

SMILES for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

INCHI for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

Structure for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)

3D Structure for NP0196751 ((2e)-3-(methylsulfanyl)-n-(2-phenylethyl)prop-2-enimidic acid)