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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-piperonyl-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide Formula: C20H21F3N3O2S+ MolecularWeight: 424.45985

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=CC=C4C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C20H20F3N3O2S/c21-20(22,23)15-3-1-2-4-16(15)24-19(29)26-9-7-25(8-10-26)12-14-5-6-17-18(11-14)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,24,29)/p+1