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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(3,5-dimethoxyphenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O4S+ MolecularWeight: 416.51384

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O4S/c1-25-17-10-16(11-18(12-17)26-2)22-21(29)24-7-5-23(6-8-24)13-15-3-4-19-20(9-15)28-14-27-19/h3-4,9-12H,5-8,13-14H2,1-2H3,(H,22,29)/p+1