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

• ChemBase ID: 229537
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1(c(nc2c(c1=O)cccc2)S)N
• Canonical SMILES: Nn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C8H7N3OS/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
• InChIKey: FRPVOZIFQMSLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-sulfanylquinazolin-4-one
• Synonyms: 3-Amino-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 16951-33-0
• MDL Number: MFCD00805044
• PubChem SID: 164285447
• PubChem CID: 726383

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.410932
• LogD (pH = 7.4): 0.63394386
• Log P: 1.4638762
• Molar Refractivity: 55.1423 cm^3
• Polarizability: 19.506445 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.349525
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%