3-propyl-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 60789
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: n1(c(=O)c2c([nH]c1=O)ccs2)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c2c(c1=O)scc2
• InChI: InChI=1S/C9H10N2O2S/c1-2-4-11-8(12)7-6(3-5-14-7)10-9(11)13/h3,5H,2,4H2,1H3,(H,10,13)
• InChIKey: IXYHMQKOATXRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-propyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
• Synonyms: 3-Propylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16629999
• PubChem SID: 162026530
• PubChem CID: 50878105

CALCULATED PROPERTIES

• Acid pKa: 10.940905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.412834
• LogD (pH = 7.4): 2.4127166
• Log P: 2.4128354
• Molar Refractivity: 54.8353 cm^3
• Polarizability: 19.762627 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false