5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidine-4-thione

• ChemBase ID: 239703
• Molecular Formular: C12H7ClN2S2
• Molecular Mass: 278.78038
• Monoisotopic Mass: 277.97391791
• SMILES: c12c(nc[nH]c2=S)scc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc2c1c(=S)[nH]cn2
• InChI: InChI=1S/C12H7ClN2S2/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
• InChIKey: OBZFUUIPSWALDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidine-4-thione
• IUPAC Traditional name: 5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidine-4-thione
• Synonyms: 5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidine-4-thione

Database IDs

• MDL Number: MFCD02324517
• PubChem SID: 164295613
• PubChem CID: 703723

CALCULATED PROPERTIES

• Acid pKa: 9.419043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.812272
• LogD (pH = 7.4): 3.8086562
• Log P: 3.8123193
• Molar Refractivity: 77.097 cm^3
• Polarizability: 29.834158 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%