6-phenylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 113759
• Molecular Formular: C12H8N2S2
• Molecular Mass: 244.33532
• Monoisotopic Mass: 244.01289027
• SMILES: c12c(sc(c1)c1ccccc1)ncnc2S
• Canonical SMILES: Sc1ncnc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C12H8N2S2/c15-11-9-6-10(8-4-2-1-3-5-8)16-12(9)14-7-13-11/h1-7H,(H,13,14,15)
• InChIKey: ODRXIJABAVSNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 6-phenylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 6-Phenyl-thieno[2,3-d]pyrimidine-4-thiol; 6-Phenylthieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD02329484; MFCD02943933
• PubChem SID: 162098720
• PubChem CID: 704023

CALCULATED PROPERTIES

• Acid pKa: 7.858073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.622989
• LogD (pH = 7.4): 3.5006707
• Log P: 3.6248186
• Molar Refractivity: 69.2586 cm^3
• Polarizability: 28.106644 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.567
• Hydrophobicity(logP): 3.994

Product Information

• Purity: 90+%; 95%