N-[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]carbothioyl-3-nitro-benzamide

Systemtic Name: N-[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]carbothioyl-3-nitro-benzamide Openeye Name: N-[4-(2-chloro-4-nitro-phenyl)piperazine-1-carbothioyl]-3-nitro-benzamide CAS Name: N-[[4-(2-chloro-4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide Traditional Name: N-[4-(2-chloro-4-nitro-phenyl)piperazine-1-carbothioyl]-3-nitro-benzamide Formula: C18H16ClN5O5S MolecularWeight: 449.86814

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16ClN5O5S/c19-15-11-14(24(28)29)4-5-16(15)21-6-8-22(9-7-21)18(30)20-17(25)12-2-1-3-13(10-12)23(26)27/h1-5,10-11H,6-9H2,(H,20,25,30)