N-(2-chloranyl-5-nitro-phenyl)-4-(phenylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(2-chloranyl-5-nitro-phenyl)-4-(phenylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-benzyl-N-(2-chloro-5-nitro-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(2-chloro-5-nitrophenyl)-4-(phenylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-benzyl-N-(2-chloro-5-nitrophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-benzyl-N-(2-chloro-5-nitro-phenyl)piperazin-4-ium-1-carbothioamide Formula: C18H20ClN4O2S+ MolecularWeight: 391.895

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H19ClN4O2S/c19-16-7-6-15(23(24)25)12-17(16)20-18(26)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,26)/p+1