3-phenylpropyl 4-[[4-[(3-methylphenyl)carbonylamino]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[4-[(3-methylphenyl)carbonylamino]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[[(3-methylphenyl)-oxomethyl]amino]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[4-(m-toluoylamino)phenyl]thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C28H29N3O4S MolecularWeight: 503.61256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C28H29N3O4S/c1-20-7-5-11-22(19-20)27(34)29-23-12-14-24(15-13-23)30-28(36)31-25(32)16-17-26(33)35-18-6-10-21-8-3-2-4-9-21/h2-5,7-9,11-15,19H,6,10,16-18H2,1H3,(H,29,34)(H2,30,31,32,36)