3-phenylpropyl 4-[(4-cyanophenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(4-cyanophenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(4-cyanophenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(4-cyanoanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(4-cyanophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(4-cyanophenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC=C(C=C2)C#N

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC=C(C=C2)C#N

InChI

InChI=1S/C21H21N3O3S/c22-15-17-8-10-18(11-9-17)23-21(28)24-19(25)12-13-20(26)27-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-14H2,(H2,23,24,25,28)