methyl 1-cyano-1-(phenylmethylsulfanyl)carbothioyl-isoquinoline-2-carboxylate

Systemtic Name: methyl 1-cyano-1-(phenylmethylsulfanyl)carbothioyl-isoquinoline-2-carboxylate Openeye Name: methyl 1-benzylsulfanylcarbothioyl-1-cyano-isoquinoline-2-carboxylate CAS Name: 1-cyano-1-[(phenylmethylthio)-sulfanylidenemethyl]-2-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 1-benzylsulfanylcarbothioyl-1-cyanoisoquinoline-2-carboxylate Traditional Name: 1-(benzylthio)carbothioyl-1-cyano-isoquinoline-2-carboxylic acid methyl ester Formula: C20H16N2O2S2 MolecularWeight: 380.48324

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1C=CC2=CC=CC=C2C1(C#N)C(=S)SCC3=CC=CC=C3

Isomeric SMILES

COC(=O)N1C=CC2=CC=CC=C2C1(C#N)C(=S)SCC3=CC=CC=C3

InChI

InChI=1S/C20H16N2O2S2/c1-24-19(23)22-12-11-16-9-5-6-10-17(16)20(22,14-21)18(25)26-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3