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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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