N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanamide

Systemtic Name: N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanamide Openeye Name: N-[(3S)-1-[(4-isobutylphenyl)methyl]piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanyl-acetamide CAS Name: N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]-3-piperidin-1-iumyl]-2-(2-pyrimidinylthio)acetamide IUPAC Name: N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanylacetamide Traditional Name: N-[(3S)-1-(4-isobutylbenzyl)piperidin-1-ium-3-yl]-2-(2-pyrimidylthio)acetamide Formula: C22H31N4OS+ MolecularWeight: 399.57274

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C[NH+]2CCCC(C2)NC(=O)CSC3=NC=CC=N3

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)NC(=O)CSC3=NC=CC=N3

InChI

InChI=1S/C22H30N4OS/c1-17(2)13-18-6-8-19(9-7-18)14-26-12-3-5-20(15-26)25-21(27)16-28-22-23-10-4-11-24-22/h4,6-11,17,20H,3,5,12-16H2,1-2H3,(H,25,27)/p+1/t20-/m0/s1