2-sulfanyl-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase ID: 118685
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: [nH]1c(=O)c2c(nc1S)CCCC2
• Canonical SMILES: Sc1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C8H10N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H2,(H2,9,10,11,12)
• InChIKey: BRCPOVNFTXLBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• Synonyms: 2-mercapto-5,6,7,8-tetrahydroquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD01685798
• PubChem SID: 162099200
• PubChem CID: 2736557

CALCULATED PROPERTIES

• Acid pKa: 6.750065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5568116
• LogD (pH = 7.4): 0.962145
• Log P: 1.5788158
• Molar Refractivity: 50.117 cm^3
• Polarizability: 18.800228 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.126

Product Information

• Purity: 95+%