[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(2-methylpropyl)benzoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(2-methylpropyl)benzoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-isobutylbenzoate CAS Name: 4-(2-methylpropyl)benzoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate Traditional Name: 4-isobutylbenzoic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=C(C=C2)CC(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=C(C=C2)CC(C)C

InChI

InChI=1S/C21H22N2O3S/c1-14(2)10-16-4-6-17(7-5-16)21(25)26-12-20(24)23-19-9-8-18(27-13-22)11-15(19)3/h4-9,11,14H,10,12H2,1-3H3,(H,23,24)