3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 34182
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1ccc2c(c1)c(=O)n(c(n2)S)C
• Canonical SMILES: Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
• InChIKey: NVINMHFLRZHVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-methyl-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-methylquinazolin-4(3H)-one; 2-Mercapto-3-methyl-3H-quinazolin-4-one

Database IDs

• CAS Number: 1705-09-5
• MDL Number: MFCD00265973; MFCD00992520
• PubChem SID: 160997489
• PubChem CID: 747056

CALCULATED PROPERTIES

• Acid pKa: 6.4218793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9420695
• LogD (pH = 7.4): 1.1912811
• Log P: 1.984028
• Molar Refractivity: 55.5549 cm^3
• Polarizability: 19.91043 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 1.346

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%