3-(4-nitrophenyl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanethioamide

Systemtic Name: 3-(4-nitrophenyl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanethioamide Openeye Name: N-benzyl-3-(4-nitrophenyl)-3-oxo-2-pyridin-1-ium-1-yl-propanethioamide CAS Name: 3-(4-nitrophenyl)-3-oxo-N-(phenylmethyl)-2-(1-pyridin-1-iumyl)propanethioamide IUPAC Name: N-benzyl-3-(4-nitrophenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide Traditional Name: N-benzyl-3-keto-3-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-thiopropionamide Formula: C21H18N3O3S+ MolecularWeight: 392.45092

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O3S/c25-20(17-9-11-18(12-10-17)24(26)27)19(23-13-5-2-6-14-23)21(28)22-15-16-7-3-1-4-8-16/h1-14,19H,15H2/p+1