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Showing NP-Card for n-methyl-n-(2-phenylethenyl)methylsulfanylformamide (NP0327031)

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Record Information
Version2.0
Created at2022-09-12 09:12:31 UTC
Updated at2022-09-12 09:12:32 UTC
NP-MRD IDNP0327031
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-methyl-n-(2-phenylethenyl)methylsulfanylformamide
DescriptionN-methyl-N-(2-phenylethenyl)(methylsulfanyl)formamide belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on N-methyl-N-(2-phenylethenyl)(methylsulfanyl)formamide.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)


  Mrv1652309122211122D          

 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 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
    0.7145    3.7125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.0328   -0.1721    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    0.4976    1.8354 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.5894    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.0683    1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    0.2053   -0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -0.3527   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.3624   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.2523    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.1098   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.7849    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -0.6807    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.0982   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    0.7672   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.6670   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -1.0506    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.6284    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -0.3644    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.3240   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.4081   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.2738   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.0129   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.8915    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.4002    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977   -1.2089    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.2303   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.4008   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.1984   -1.6746 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END
Download

3D SDF for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)


  Mrv1652309122211122D          

 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 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
    0.7145    3.7125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327031

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NOS/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3

> <INCHI_KEY>
RETURNBTBXSONZ-UHFFFAOYSA-N

> <FORMULA>
C11H13NOS

> <MOLECULAR_WEIGHT>
207.29

> <EXACT_MASS>
207.071785217

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.955421169005707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-(2-phenylethenyl)(methylsulfanyl)formamide

> <JCHEM_LOGP>
2.8987978136666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
61.63930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-(2-phenylethenyl)methylsulfanylformamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)

Download
PDB for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         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  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)
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SMILES for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)
CSC(=O)N(C)C=CC1=CC=CC=C1
Download
INCHI for NP0327031 (n-methyl-n-(2-phenylethenyl)methylsulfanylformamide)
InChI=1S/C11H13NOS/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3
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View in JSmol
Synonyms
ValueSource
N-Methyl-N-(2-phenylethenyl)(methylsulphanyl)formamideGenerator
Chemical FormulaC11H13NOS
Average Mass207.2900 Da
Monoisotopic Mass207.07179 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CSC(=O)N(C)C=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H13NOS/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3
InChI KeyRETURNBTBXSONZ-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 OriginNot Available
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
    • 

  • Thiocarbamic acid derivative
    • 

  • Carbonic acid derivative
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
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 Compound85185878  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]