2-[(dimethylamino)methyl]quinazoline-4-thiol

• ChemBase ID: 252464
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1c(c2c(nc1CN(C)C)cccc2)S
• Canonical SMILES: CN(Cc1nc2ccccc2c(n1)S)C
• InChI: InChI=1S/C11H13N3S/c1-14(2)7-10-12-9-6-4-3-5-8(9)11(15)13-10/h3-6H,7H2,1-2H3,(H,12,13,15)
• InChIKey: XRONRNBLHUYHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]quinazoline-4-thiol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]quinazoline-4-thiol
• Synonyms: 2-[(dimethylamino)methyl]quinazoline-4-thiol

Database IDs

• MDL Number: MFCD08444334
• PubChem SID: 164308374
• PubChem CID: 16227232

CALCULATED PROPERTIES

• Acid pKa: 7.9934373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5798974
• LogD (pH = 7.4): 2.399689
• Log P: 2.3984528
• Molar Refractivity: 65.1772 cm^3
• Polarizability: 26.207897 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.201

Product Information

• Purity: 95%