2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 249622
• Molecular Formular: C13H19N3S2
• Molecular Mass: 281.44006
• Monoisotopic Mass: 281.10203962
• SMILES: c12c(sc(c2C)C)nc(nc1S)CN(CC)CC
• Canonical SMILES: CCN(Cc1nc(S)c2c(n1)sc(c2C)C)CC
• InChI: InChI=1S/C13H19N3S2/c1-5-16(6-2)7-10-14-12(17)11-8(3)9(4)18-13(11)15-10/h5-7H2,1-4H3,(H,14,15,17)
• InChIKey: JZTSLURIHPAIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD07311522
• PubChem SID: 164305532
• PubChem CID: 4962540

CALCULATED PROPERTIES

• Acid pKa: 8.090462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8183455
• LogD (pH = 7.4): 4.036156
• Log P: 3.9480793
• Molar Refractivity: 81.9864 cm^3
• Polarizability: 31.366467 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 3.736

Product Information

• Purity: 95%