(2R)-3-(4-tert-butylphenyl)-3-oxidanylidene-N-prop-2-enyl-2-pyridin-1-ium-1-yl-propanimidothioate

Systemtic Name: (2R)-3-(4-tert-butylphenyl)-3-oxidanylidene-N-prop-2-enyl-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2R)-N-allyl-3-(4-tert-butylphenyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2R)-3-(4-tert-butylphenyl)-3-oxo-N-prop-2-enyl-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2R)-3-(4-tert-butylphenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2R)-N-allyl-3-(4-tert-butylphenyl)-3-keto-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C21H24N2OS MolecularWeight: 352.49306

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)C(C(=NCC=C)[S-])[N+]2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)[C@H](C(=NCC=C)[S-])[N+]2=CC=CC=C2

InChI

InChI=1S/C21H24N2OS/c1-5-13-22-20(25)18(23-14-7-6-8-15-23)19(24)16-9-11-17(12-10-16)21(2,3)4/h5-12,14-15,18H,1,13H2,2-4H3/t18-/m1/s1