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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(3-methoxyphenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O3S/c1-24-17-4-2-3-16(12-17)21-20(27)23-9-7-22(8-10-23)13-15-5-6-18-19(11-15)26-14-25-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,21,27)/p+1