5-(4-fluorophenyl)thieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 233647
• Molecular Formular: C12H7FN2S2
• Molecular Mass: 262.3257832
• Monoisotopic Mass: 262.00346845
• SMILES: c12c(csc1ncnc2S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(S)ncn2
• InChI: InChI=1S/C12H7FN2S2/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
• InChIKey: PLUJMBLLOVCSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)thieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)thieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 5-(4-fluorophenyl)thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD01917787
• PubChem SID: 164289557
• PubChem CID: 727711

CALCULATED PROPERTIES

• Acid pKa: 7.399837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.765583
• LogD (pH = 7.4): 3.485687
• Log P: 3.7708144
• Molar Refractivity: 69.6909 cm^3
• Polarizability: 27.712505 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 3.928

Product Information

• Purity: 95%