2-(thiophen-2-yl)quinazoline-4-thiol

• ChemBase ID: 251142
• Molecular Formular: C12H8N2S2
• Molecular Mass: 244.33532
• Monoisotopic Mass: 244.01289027
• SMILES: n1c(nc2c(c1S)cccc2)c1sccc1
• Canonical SMILES: Sc1nc(nc2c1cccc2)c1cccs1
• InChI: InChI=1S/C12H8N2S2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7H,(H,13,14,15)
• InChIKey: KTXUBQWPDGKIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)quinazoline-4-thiol
• IUPAC Traditional name: 2-(thiophen-2-yl)quinazoline-4-thiol
• Synonyms: 2-thien-2-ylquinazoline-4-thiol

Database IDs

• MDL Number: MFCD06382838
• PubChem SID: 164307052
• PubChem CID: 2474240

CALCULATED PROPERTIES

• Acid pKa: 7.9201064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1282716
• LogD (pH = 7.4): 4.0199237
• Log P: 4.129862
• Molar Refractivity: 79.4248 cm^3
• Polarizability: 28.093872 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 4.074

Product Information

• Purity: 95%