methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate

C18H13N3S — CID 10063565

IUPACmethyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate
SMILESCS/C(=N\C(=C(C#N)C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13N3S/c1-22-18(15-10-6-3-7-11-15)21-17(16(12-19)13-20)14-8-4-2-5-9-14/h2-11H,1H3/b21-18-
InChIKeyFKVXFUNBLKUCHU-UZYVYHOESA-N
MW303.39 g/mol
LogP4.25
Rot. Bonds3

About methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate

methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate (PubChem CID 10063565) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate
PubChem CID10063565
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Namemethyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate
SMILESCS/C(=N\C(=C(C#N)C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13N3S/c1-22-18(15-10-6-3-7-11-15)21-17(16(12-19)13-20)14-8-4-2-5-9-14/h2-11H,1H3/b21-18-
InChIKeyFKVXFUNBLKUCHU-UZYVYHOESA-N
XLogP4.25
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-benzoylbenzenecarboximidothioate
CID 134892296
methyl N-(benzenecarboximidoyl)benzenecarboximidothioate
CID 10491182
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile
CID 3709213
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
CID 12551801
2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
CID 10977339
ethane;N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]ethanimidamide
CID 145436814
ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
2-(2-deuterio-1-phenylethylidene)propanedinitrile
CID 10797212
N-(benzhydrylideneamino)benzenecarboximidoyl cyanide
CID 165353120
2-(1,2-diphenylprop-2-enylidene)propanedinitrile
CID 100995628
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate?
The IUPAC name of methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate (CID 10063565) is methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate.
What is the SMILES notation for methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate?
The canonical SMILES for methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate is CS/C(=N\C(=C(C#N)C#N)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate?
The InChIKey is FKVXFUNBLKUCHU-UZYVYHOESA-N. The full InChI is InChI=1S/C18H13N3S/c1-22-18(15-10-6-3-7-11-15)21-17(16(12-19)13-20)14-8-4-2-5-9-14/h2-11H,1H3/b21-18-.
What are the key properties of methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate?
methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate has a molecular weight of 303.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate is sourced from PubChem (CID 10063565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).