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

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylpentanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-methylpentanoate CAS Name: 4-methylpentanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-methylpentanoate Traditional Name: 4-methylvaleric acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C16H20N2O3S MolecularWeight: 320.4066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N2O3S/c1-11(2)4-7-16(20)21-9-15(19)18-14-6-5-13(22-10-17)8-12(14)3/h5-6,8,11H,4,7,9H2,1-3H3,(H,18,19)