6-phenyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 121494
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: n1c(nc(cc1O)c1ccccc1)S
• Canonical SMILES: Oc1nc(S)nc(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
• InChIKey: XEKNACRTWJHOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-phenyl-2-sulfanylpyrimidin-4-ol
• Synonyms: 2-mercapto-6-phenylpyrimidin-4-ol; 6-Phenyl-2-thiouracil; 2-mercapto-6-phenyl-pyrimidin-4-ol

Database IDs

• CAS Number: 36822-11-4
• EC Number: 253-227-4
• MDL Number: MFCD00059166
• PubChem SID: 162215847; 24897877
• PubChem CID: 697057

CALCULATED PROPERTIES

• Acid pKa: 9.417254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1456454
• LogD (pH = 7.4): 3.1416986
• Log P: 3.1456966
• Molar Refractivity: 57.7367 cm^3
• Polarizability: 23.183998 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 97%

DETAILS

Sigma Aldrich - P3252

Application
6-Phenyl-2-thiouracil is a thyreostatic (thyroid hormone) agent that may be used as a reference material in thyreostatic drug separation and detection technologies such as capillary electrophoresis, HPLC, or gas chromatography.