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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-cyclohexylbutanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-cyclohexylbutanoate CAS Name: 4-cyclohexylbutanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-cyclohexylbutanoate Traditional Name: 4-cyclohexylbutyric acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H28N2O3S MolecularWeight: 388.52362

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)CCCC2CCCCC2)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)CCCC2CCCCC2)C)SC#N

InChI

InChI=1S/C21H28N2O3S/c1-15-11-18(27-14-22)12-16(2)21(15)23-19(24)13-26-20(25)10-6-9-17-7-4-3-5-8-17/h11-12,17H,3-10,13H2,1-2H3,(H,23,24)