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

• ChemBase ID: 239336
• Molecular Formular: C13H10N2S2
• Molecular Mass: 258.3619
• Monoisotopic Mass: 258.02854033
• SMILES: c12c(csc1ncnc2S)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(S)ncn2
• InChI: InChI=1S/C13H10N2S2/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
• InChIKey: HHXOKTMWDMZDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01917849
• PubChem SID: 164295246
• PubChem CID: 727655

CALCULATED PROPERTIES

• Acid pKa: 7.9492865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.14005
• LogD (pH = 7.4): 4.038114
• Log P: 4.141534
• Molar Refractivity: 74.5157 cm^3
• Polarizability: 29.868046 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.283

Product Information

• Purity: 95%