5-cyano-2-(3,3-dimethyl-2-oxidanylidene-butyl)sulfanyl-6-pyridin-3-yl-pyrimidin-4-olate

Systemtic Name: 5-cyano-2-(3,3-dimethyl-2-oxidanylidene-butyl)sulfanyl-6-pyridin-3-yl-pyrimidin-4-olate Openeye Name: 5-cyano-2-(3,3-dimethyl-2-oxo-butyl)sulfanyl-6-(3-pyridyl)pyrimidin-4-olate CAS Name: 5-cyano-2-[(3,3-dimethyl-2-oxobutyl)thio]-6-(3-pyridinyl)-4-pyrimidinolate IUPAC Name: 5-cyano-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-pyridin-3-ylpyrimidin-4-olate Traditional Name: 5-cyano-2-[(2-keto-3,3-dimethyl-butyl)thio]-6-(3-pyridyl)pyrimidin-4-olate Formula: C16H15N4O2S- MolecularWeight: 327.3809

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CSC1=NC(=C(C(=N1)[O-])C#N)C2=CN=CC=C2

Isomeric SMILES

CC(C)(C)C(=O)CSC1=NC(=C(C(=N1)[O-])C#N)C2=CN=CC=C2

InChI

InChI=1S/C16H16N4O2S/c1-16(2,3)12(21)9-23-15-19-13(10-5-4-6-18-8-10)11(7-17)14(22)20-15/h4-6,8H,9H2,1-3H3,(H,19,20,22)/p-1