4-sulfanylidene-1,2,3,4,5,6,7,8-octahydroquinazolin-2-one

• ChemBase ID: 114420
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: [nH]1c(=S)c2c([nH]c1=O)CCCC2
• Canonical SMILES: S=c1[nH]c(=O)[nH]c2c1CCCC2
• InChI: InChI=1S/C8H10N2OS/c11-8-9-6-4-2-1-3-5(6)7(12)10-8/h1-4H2,(H2,9,10,11,12)
• InChIKey: HLYKDWAOQBARTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylidene-1,2,3,4,5,6,7,8-octahydroquinazolin-2-one
• IUPAC Traditional name: 4-sulfanylidene-1,3,5,6,7,8-hexahydroquinazolin-2-one
• Synonyms: 4-thioxo-3,4,5,6,7,8-hexahydroquinazolin-2(1H)-one

Database IDs

• MDL Number: MFCD16652768
• PubChem SID: 162099183
• PubChem CID: 21817847

CALCULATED PROPERTIES

• Acid pKa: 7.938
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1340036
• LogD (pH = 7.4): 1.0264975
• Log P: 1.135567
• Molar Refractivity: 51.4592 cm^3
• Polarizability: 19.54866 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0060

Product Information

• Purity: 95+%