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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(2,5-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(=C(C=C1)OC)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

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

InChI

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