4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(o-tolyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(o-tolyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H24N3O2S+ MolecularWeight: 370.48846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H23N3O2S/c1-15-4-2-3-5-17(15)21-20(26)23-10-8-22(9-11-23)13-16-6-7-18-19(12-16)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,26)/p+1