1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanone

Systemtic Name: 1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanone CAS Name: 1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-[[4-thiophen-2-yl-6-(trifluoromethyl)-2-pyrimidinyl]thio]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]ethanone Formula: C22H22F3N4OS2+ MolecularWeight: 479.56149

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NC(=CC(=N3)C(F)(F)F)C4=CC=CS4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NC(=CC(=N3)C(F)(F)F)C4=CC=CS4

InChI

InChI=1S/C22H21F3N4OS2/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2/p+1