6-methyl-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 250501
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1(c(=S)[nH]c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1c(C)[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C6H5N3OS/c1-3-4(2-7)5(11)9-6(10)8-3/h1H3,(H2,8,9,10,11)
• InChIKey: XFXJWXSWIRRHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-methyl-2-oxo-6-sulfanylidene-1,3-dihydropyrimidine-5-carbonitrile
• Synonyms: 6-methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 2228-22-0
• MDL Number: MFCD07348579
• PubChem SID: 164306411
• PubChem CID: 7063856

CALCULATED PROPERTIES

• Acid pKa: 7.120715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.038341694
• LogD (pH = 7.4): -0.4235319
• Log P: 0.048509914
• Molar Refractivity: 44.8329 cm^3
• Polarizability: 16.464317 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%