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

Systemtic Name: 3-phenylpropyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(3-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(3-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(3-nitrophenyl)thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5S/c24-18(22-20(29)21-16-9-4-10-17(14-16)23(26)27)11-12-19(25)28-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14H,5,8,11-13H2,(H2,21,22,24,29)