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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitro-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitro-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(2-methoxy-4-nitro-phenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H23N4O5S+ MolecularWeight: 431.48542

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22N4O5S/c1-27-18-11-15(24(25)26)3-4-16(18)21-20(30)23-8-6-22(7-9-23)12-14-2-5-17-19(10-14)29-13-28-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,21,30)/p+1