4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chloranyl-5-nitro-phenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chloranyl-5-nitro-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chloro-5-nitro-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chloro-5-nitrophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chloro-5-nitrophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(2-chloro-5-nitro-phenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C19H20ClN4O4S+ MolecularWeight: 435.9045

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C19H19ClN4O4S/c20-15-3-2-14(24(25)26)10-16(15)21-19(29)23-7-5-22(6-8-23)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2,(H,21,29)/p+1