(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-propanethioamide

Systemtic Name: (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-propanethioamide Openeye Name: (2S)-N-allyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)-3-oxo-propanethioamide CAS Name: (2S)-2-(4-tert-butyl-1-pyridin-1-iumyl)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide IUPAC Name: (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide Traditional Name: (2S)-N-allyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-keto-3-(4-nitrophenyl)thiopropionamide Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O3S/c1-5-12-22-20(28)18(23-13-10-16(11-14-23)21(2,3)4)19(25)15-6-8-17(9-7-15)24(26)27/h5-11,13-14,18H,1,12H2,2-4H3/p+1/t18-/m0/s1