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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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