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

• ChemBase ID: 14312
• Molecular Formular: C12H8N2S2
• Molecular Mass: 244.33532
• Monoisotopic Mass: 244.01289027
• SMILES: c1(c2c(sc1)ncnc2S)c1ccccc1
• Canonical SMILES: Sc1ncnc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C12H8N2S2/c15-11-10-9(8-4-2-1-3-5-8)6-16-12(10)14-7-13-11/h1-7H,(H,13,14,15)
• InChIKey: LNOFOMVIGAWPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 5-phenylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• CAS Number: 182198-89-6
• MDL Number: MFCD01831000
• PubChem SID: 160977619
• PubChem CID: 718633

CALCULATED PROPERTIES

• Acid pKa: 7.8804293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6263745
• LogD (pH = 7.4): 3.5093493
• Log P: 3.6281123
• Molar Refractivity: 69.4745 cm^3
• Polarizability: 28.103537 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.784

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%