4-(1,3-benzodioxol-5-ylmethyl)-N-(3-nitrophenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-nitrophenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-nitrophenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-nitrophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-nitrophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(3-nitrophenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C19H21N4O4S+ MolecularWeight: 401.45944

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N4O4S/c24-23(25)16-3-1-2-15(11-16)20-19(28)22-8-6-21(7-9-22)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,20,28)/p+1