4-[(2-chlorophenyl)amino]quinazoline-2-thiol

• ChemBase ID: 251369
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: c1(nc(nc2c1cccc2)S)Nc1c(Cl)cccc1
• Canonical SMILES: Sc1nc(Nc2ccccc2Cl)c2c(n1)cccc2
• InChI: InChI=1S/C14H10ClN3S/c15-10-6-2-4-8-12(10)16-13-9-5-1-3-7-11(9)17-14(19)18-13/h1-8H,(H2,16,17,18,19)
• InChIKey: NEFNIHJHCCFDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)amino]quinazoline-2-thiol
• IUPAC Traditional name: 4-[(2-chlorophenyl)amino]quinazoline-2-thiol
• Synonyms: 4-[(2-chlorophenyl)amino]quinazoline-2-thiol

Database IDs

• MDL Number: MFCD08271821
• PubChem SID: 164307279
• PubChem CID: 7131749

CALCULATED PROPERTIES

• Acid pKa: 9.321012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8344674
• LogD (pH = 7.4): 4.8304887
• Log P: 4.8354836
• Molar Refractivity: 80.3608 cm^3
• Polarizability: 31.724909 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.77

Product Information

• Purity: 95%