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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=CC(=C4)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=CC(=C4)C(F)(F)F

InChI

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