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

Systemtic Name: (2S)-3-(4-tert-butylphenyl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2S)-N-benzyl-3-(4-tert-butylphenyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2S)-3-(4-tert-butylphenyl)-3-oxo-N-(phenylmethyl)-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2S)-N-benzyl-3-(4-tert-butylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2S)-N-benzyl-3-(4-tert-butylphenyl)-3-keto-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C25H26N2OS MolecularWeight: 402.55174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H26N2OS/c1-25(2,3)21-14-12-20(13-15-21)23(28)22(27-16-8-5-9-17-27)24(29)26-18-19-10-6-4-7-11-19/h4-17,22H,18H2,1-3H3/t22-/m0/s1