3-phenylpropyl 4-[(2-ethyl-6-methyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(2-ethyl-6-methyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(2-ethyl-6-methyl-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-ethyl-6-methylanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(2-ethyl-6-methylphenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(2-ethyl-6-methyl-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C23H28N2O3S MolecularWeight: 412.54502

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)C

InChI

InChI=1S/C23H28N2O3S/c1-3-19-13-7-9-17(2)22(19)25-23(29)24-20(26)14-15-21(27)28-16-8-12-18-10-5-4-6-11-18/h4-7,9-11,13H,3,8,12,14-16H2,1-2H3,(H2,24,25,26,29)