methyl 4-[[4-(4-chloranyl-2-nitro-phenyl)piperazin-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-(4-chloranyl-2-nitro-phenyl)piperazin-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-(4-chloro-2-nitro-phenyl)piperazine-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(4-chloro-2-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(4-chloro-2-nitro-phenyl)piperazine-1-carbothioyl]amino]butyric acid methyl ester Formula: C16H21ClN4O4S MolecularWeight: 400.88034

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21ClN4O4S/c1-25-15(22)3-2-6-18-16(26)20-9-7-19(8-10-20)13-5-4-12(17)11-14(13)21(23)24/h4-5,11H,2-3,6-10H2,1H3,(H,18,26)