4-hydroxy-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 288291
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: Oc1nc(=S)[nH]cc1
• Canonical SMILES: Oc1cc[nH]c(=S)n1
• InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
• InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4-hydroxy-1H-pyrimidine-2-thione
• Synonyms: 2-Thioxo-2,3-dihydropyrimidin-4(1H)-one

Database IDs

• CAS Number: 141-90-2
• MDL Number: MFCD00006039
• PubChem SID: 180673822
• PubChem CID: 1269845

CALCULATED PROPERTIES

• Acid pKa: 7.104636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.39142665
• LogD (pH = 7.4): -0.072428845
• Log P: 0.4020794
• Molar Refractivity: 34.2819 cm^3
• Polarizability: 12.891135 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%