3-phenylpropyl 5-[(3-chloranyl-4-methyl-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(3-chloranyl-4-methyl-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(3-chloro-4-methyl-phenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(3-chloro-4-methylanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(3-chloro-4-methylphenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[(3-chloro-4-methyl-phenyl)thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C22H25ClN2O3S MolecularWeight: 432.9635

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25ClN2O3S/c1-16-12-13-18(15-19(16)23)24-22(29)25-20(26)10-5-11-21(27)28-14-6-9-17-7-3-2-4-8-17/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H2,24,25,26,29)