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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-(4-chlorobenzyl)-4-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=CC3=C(C=C2)OCO3)C(=S)NCC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NCC4=CC=C(C=C4)Cl

InChI

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