(2S)-3-(4-ethylphenyl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanimidothioate

Systemtic Name: (2S)-3-(4-ethylphenyl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2S)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2S)-3-(4-ethylphenyl)-3-oxo-N-(phenylmethyl)-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2S)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2S)-N-benzyl-3-(4-ethylphenyl)-3-keto-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C23H22N2OS MolecularWeight: 374.49858

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)C(C(=NCC2=CC=CC=C2)[S-])[N+]3=CC=CC=C3

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)[C@@H](C(=NCC2=CC=CC=C2)[S-])[N+]3=CC=CC=C3

InChI

InChI=1S/C23H22N2OS/c1-2-18-11-13-20(14-12-18)22(26)21(25-15-7-4-8-16-25)23(27)24-17-19-9-5-3-6-10-19/h3-16,21H,2,17H2,1H3/t21-/m0/s1