2-(4,6-dimethylpyrimidin-1-ium-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone bromide

Systemtic Name: 2-(4,6-dimethylpyrimidin-1-ium-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone bromide Openeye Name: 2-(4,6-dimethylpyrimidin-1-ium-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone bromide CAS Name: 2-[(4,6-dimethyl-2-pyrimidin-1-iumyl)thio]-1-(4-nitrophenyl)ethanone bromide IUPAC Name: 2-(4,6-dimethylpyrimidin-1-ium-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone bromide Traditional Name: 2-[(4,6-dimethylpyrimidin-1-ium-2-yl)thio]-1-(4-nitrophenyl)ethanone bromide Formula: C14H14BrN3O3S MolecularWeight: 384.24826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=N1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C.[Br-]

Isomeric SMILES

CC1=CC(=[NH+]C(=N1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C.[Br-]

InChI

InChI=1S/C14H13N3O3S.BrH/c1-9-7-10(2)16-14(15-9)21-8-13(18)11-3-5-12(6-4-11)17(19)20;/h3-7H,8H2,1-2H3;1H