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

Systemtic Name: 3-phenylpropyl 4-[(3-chloranyl-2-methyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(3-chloro-2-methyl-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(3-chloro-2-methylanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(3-chloro-2-methyl-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C21H23ClN2O3S MolecularWeight: 418.93692

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

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