4-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(3-fluorophenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C19H21FN3O2S+ MolecularWeight: 374.452343

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20FN3O2S/c20-15-2-1-3-16(11-15)21-19(26)23-8-6-22(7-9-23)12-14-4-5-17-18(10-14)25-13-24-17/h1-5,10-11H,6-9,12-13H2,(H,21,26)/p+1