trimethylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 234107
• Molecular Formular: C9H10N2S2
• Molecular Mass: 210.3191
• Monoisotopic Mass: 210.02854033
• SMILES: c12c(sc(c2C)C)nc(nc1S)C
• Canonical SMILES: Cc1nc(S)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H10N2S2/c1-4-5(2)13-9-7(4)8(12)10-6(3)11-9/h1-3H3,(H,10,11,12)
• InChIKey: FPLWPHYNYQLYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: trimethylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 2,5,6-trimethylthieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD05263743
• PubChem SID: 164290017
• PubChem CID: 3867674

CALCULATED PROPERTIES

• Acid pKa: 7.875509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6435537
• LogD (pH = 7.4): 3.5251236
• Log P: 3.6453202
• Molar Refractivity: 59.0602 cm^3
• Polarizability: 22.395948 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%