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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(2,3-dimethylphenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H25N3O2S/c1-15-4-3-5-18(16(15)2)22-21(27)24-10-8-23(9-11-24)13-17-6-7-19-20(12-17)26-14-25-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,22,27)/p+1