3-phenylpropyl 4-[(3-chloranyl-4-methyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(3-chloranyl-4-methyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(3-chloro-4-methyl-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(3-chloro-4-methylanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(3-chloro-4-methylphenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(3-chloro-4-methyl-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C21H23ClN2O3S MolecularWeight: 418.93692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)Cl

InChI

InChI=1S/C21H23ClN2O3S/c1-15-9-10-17(14-18(15)22)23-21(28)24-19(25)11-12-20(26)27-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,23,24,25,28)