2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase ID: 180372
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: N1=C(SC)NC(=O)CC1=O
• Canonical SMILES: CSC1=NC(=O)CC(=O)N1
• InChI: InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H2,1H3,(H,6,7,8,9)
• InChIKey: RIPUYOLXCQRHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 2-(methylsulfanyl)-1,5-dihydropyrimidine-4,6-dione
• Synonyms: 2-(Methylthio)pyrimidine-4,6(1H,5H)-dione; S-Methylthiobarbituric acid

Database IDs

• CAS Number: 1979-98-2; 29639-68-7
• MDL Number: MFCD00006087
• PubChem SID: 164236282
• PubChem CID: 474186

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.295256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06751733
• LogD (pH = 7.4): -1.1370082
• Log P: -0.0030187226
• Molar Refractivity: 37.0745 cm^3
• Polarizability: 14.410886 Å^3
• Polar Surface Area: 58.53 Å^2

PROPERTIES

Product Information

• Purity: 95%