methyl 4-[[4-(4-nitrophenyl)piperazin-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-(4-nitrophenyl)piperazin-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]butyric acid methyl ester Formula: C16H22N4O4S MolecularWeight: 366.43528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CCCNC(=S)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H22N4O4S/c1-24-15(21)3-2-8-17-16(25)19-11-9-18(10-12-19)13-4-6-14(7-5-13)20(22)23/h4-7H,2-3,8-12H2,1H3,(H,17,25)