5-[[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]-2-methylsulfanyl-pyrimidine

Systemtic Name: 5-[[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]-2-methylsulfanyl-pyrimidine Openeye Name: 5-[[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]-2-methylsulfanyl-pyrimidine CAS Name: 5-[[(3S)-3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidin-1-iumyl]methyl]-2-(methylthio)pyrimidine IUPAC Name: 5-[[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]-2-methylsulfanylpyrimidine Traditional Name: 5-[[(3S)-3-[4-(4-fluorophenyl)piperazino]piperidin-1-ium-1-yl]methyl]-2-(methylthio)pyrimidine Formula: C21H29FN5S+ MolecularWeight: 402.551863

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C=N1)C[NH+]2CCCC(C2)N3CCN(CC3)C4=CC=C(C=C4)F

Isomeric SMILES

CSC1=NC=C(C=N1)C[NH+]2CCC[C@@H](C2)N3CCN(CC3)C4=CC=C(C=C4)F

InChI

InChI=1S/C21H28FN5S/c1-28-21-23-13-17(14-24-21)15-25-8-2-3-20(16-25)27-11-9-26(10-12-27)19-6-4-18(22)5-7-19/h4-7,13-14,20H,2-3,8-12,15-16H2,1H3/p+1/t20-/m0/s1