N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-4-(o-tolylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-(2-methylbenzyl)-N-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O2S/c1-16-4-2-3-5-18(16)14-23-8-10-24(11-9-23)21(27)22-13-17-6-7-19-20(12-17)26-15-25-19/h2-7,12H,8-11,13-15H2,1H3,(H,22,27)/p+1