S-cyclohexa-1,5-dien-1-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]carbamothioate

Systemtic Name: S-cyclohexa-1,5-dien-1-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]carbamothioate Openeye Name: S-cyclohexa-1,5-dien-1-yl N-[[3-[6-(1-cyano-1-methyl-ethyl)-8-quinolyl]phenyl]methyl]carbamothioate CAS Name: N-[[3-[6-(2-cyanopropan-2-yl)-8-quinolinyl]phenyl]methyl]carbamothioic acid S-(1-cyclohexa-1,5-dienyl) ester IUPAC Name: S-cyclohexa-1,5-dien-1-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]carbamothioate Traditional Name: N-[3-[6-(1-cyano-1-methyl-ethyl)-8-quinolyl]benzyl]thiocarbamic acid S-cyclohexa-1,5-dien-1-yl ester Formula: C27H25N3OS MolecularWeight: 439.5719

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#N)C1=CC(=C2C(=C1)C=CC=N2)C3=CC(=CC=C3)CNC(=O)SC4=CCCC=C4

Isomeric SMILES

CC(C)(C#N)C1=CC(=C2C(=C1)C=CC=N2)C3=CC(=CC=C3)CNC(=O)SC4=CCCC=C4

InChI

InChI=1S/C27H25N3OS/c1-27(2,18-28)22-15-21-10-7-13-29-25(21)24(16-22)20-9-6-8-19(14-20)17-30-26(31)32-23-11-4-3-5-12-23/h4,6-16H,3,5,17H2,1-2H3,(H,30,31)