[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(2-methylpropyl)benzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(2-methylpropyl)benzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-isobutylbenzoate CAS Name: 4-(2-methylpropyl)benzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate Traditional Name: 4-isobutylbenzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(C=C2)CC(C)C)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(C=C2)CC(C)C)C)SC#N

InChI

InChI=1S/C22H24N2O3S/c1-14(2)9-17-5-7-18(8-6-17)22(26)27-12-20(25)24-21-15(3)10-19(28-13-23)11-16(21)4/h5-8,10-11,14H,9,12H2,1-4H3,(H,24,25)