ethyl 4-[[4,4-dimethyl-6-oxidanylidene-2-[(phenylmethyl)amino]cyclohexen-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4,4-dimethyl-6-oxidanylidene-2-[(phenylmethyl)amino]cyclohexen-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxo-cyclohexene-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4,4-dimethyl-6-oxo-2-[(phenylmethyl)amino]-1-cyclohexenyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate Traditional Name: 4-[[2-(benzylamino)-6-keto-4,4-dimethyl-cyclohexene-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C25H28N2O3S MolecularWeight: 436.56642

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)C2=C(CC(CC2=O)(C)C)NCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)C2=C(CC(CC2=O)(C)C)NCC3=CC=CC=C3

InChI

InChI=1S/C25H28N2O3S/c1-4-30-24(29)18-10-12-19(13-11-18)27-23(31)22-20(14-25(2,3)15-21(22)28)26-16-17-8-6-5-7-9-17/h5-13,26H,4,14-16H2,1-3H3,(H,27,31)