3-butyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230406
• Molecular Formular: C12H16N2OS2
• Molecular Mass: 268.39824
• Monoisotopic Mass: 268.07040514
• SMILES: c12c(nc(n(c1=O)CCCC)S)sc(c2C)C
• Canonical SMILES: CCCCn1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C12H16N2OS2/c1-4-5-6-14-11(15)9-7(2)8(3)17-10(9)13-12(14)16/h4-6H2,1-3H3,(H,13,16)
• InChIKey: RXPJIWZKRVZASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-butyl-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Butyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 59898-61-2
• MDL Number: MFCD03655049
• PubChem SID: 164286316
• PubChem CID: 2383091

CALCULATED PROPERTIES

• Acid pKa: 6.4892035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.375874
• LogD (pH = 7.4): 3.6538944
• Log P: 4.413647
• Molar Refractivity: 75.7917 cm^3
• Polarizability: 27.652103 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.676

Product Information

• Purity: 95%