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

• ChemBase ID: 796684
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: C1CCc2[nH]c(=S)[nH]c(=O)c2C1
• Canonical SMILES: O=c1[nH]c(=S)[nH]c2c1CCCC2
• 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-sulfanylidene-1,2,3,4,5,6,7,8-octahydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanylidene-1,3,5,6,7,8-hexahydroquinazolin-4-one
• Synonyms: 2-Thioxo-2,3,5,6,7,8-hexahydroquinazolin-4(1H)-one

Database IDs

• CAS Number: 16064-21-4

CALCULATED PROPERTIES

• Acid pKa: 8.03563
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1343179
• LogD (pH = 7.4): 1.0463107
• Log P: 1.135567
• Molar Refractivity: 51.4592 cm^3
• Polarizability: 19.550653 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%