(2S)-2-[4-(2-methylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-(2-methylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[[2-(methylthio)-3-pyridinyl]-oxomethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-[2-(methylthio)nicotinoyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C19H21N4OS+ MolecularWeight: 353.46124

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3

InChI

InChI=1S/C19H20N4OS/c1-25-18-16(8-5-9-21-18)19(24)23-12-10-22(11-13-23)17(14-20)15-6-3-2-4-7-15/h2-9,17H,10-13H2,1H3/p+1/t17-/m1/s1