4-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloranyl-2-fluoranyl-phenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloranyl-2-fluoranyl-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-2-fluoro-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-2-fluorophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-2-fluorophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(4-chloro-2-fluoro-phenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C19H20ClFN3O2S+ MolecularWeight: 408.897403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19ClFN3O2S/c20-14-2-3-16(15(21)10-14)22-19(27)24-7-5-23(6-8-24)11-13-1-4-17-18(9-13)26-12-25-17/h1-4,9-10H,5-8,11-12H2,(H,22,27)/p+1