1-[1-azanyl-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-1-ium-5-yl]but-3-en-1-one

Systemtic Name: 1-[1-azanyl-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-1-ium-5-yl]but-3-en-1-one Openeye Name: 1-[1-amino-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-1-ium-5-yl]but-3-en-1-one CAS Name: 1-[1-amino-1-[2-(methylthio)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]-3-buten-1-one IUPAC Name: 1-[1-amino-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-1-ium-5-yl]but-3-en-1-one Traditional Name: 1-[1-amino-1-[2-(methylthio)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]but-3-en-1-one Formula: C16H16N5OS+ MolecularWeight: 326.39614

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=CC(=N1)[N+]2(C=NC3=C2C=CC(=C3)C(=O)CC=C)N

Isomeric SMILES

CSC1=NC=CC(=N1)[N+]2(C=NC3=C2C=CC(=C3)C(=O)CC=C)N

InChI

InChI=1S/C16H16N5OS/c1-3-4-14(22)11-5-6-13-12(9-11)19-10-21(13,17)15-7-8-18-16(20-15)23-2/h3,5-10H,1,4,17H2,2H3/q+1