4-(methylamino)quinazoline-2-thiol

• ChemBase ID: 241792
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(c2c(nc1S)cccc2)NC
• Canonical SMILES: CNc1nc(S)nc2c1cccc2
• InChI: InChI=1S/C9H9N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: LKPDAYQNHFAZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)quinazoline-2-thiol
• IUPAC Traditional name: 4-(methylamino)quinazoline-2-thiol
• Synonyms: 4-(methylamino)quinazoline-2-thiol

Database IDs

• MDL Number: MFCD06366753
• PubChem SID: 164297702
• PubChem CID: 2578179

CALCULATED PROPERTIES

• Acid pKa: 9.686354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.263526
• LogD (pH = 7.4): 2.262126
• Log P: 2.2642913
• Molar Refractivity: 57.2636 cm^3
• Polarizability: 22.119034 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%