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

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-(3-chlorobenzyl)-N-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H23ClN3O2S+ MolecularWeight: 404.93352

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22ClN3O2S/c21-17-3-1-2-16(10-17)13-23-6-8-24(9-7-23)20(27)22-12-15-4-5-18-19(11-15)26-14-25-18/h1-5,10-11H,6-9,12-14H2,(H,22,27)/p+1