3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230214
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CC=C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h2-6H,1,7H2,(H,12,15)
• InChIKey: SJUBWTIKDYWHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-Allyl-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 21263-59-2
• MDL Number: MFCD00087280
• PubChem SID: 164286124
• PubChem CID: 657947

CALCULATED PROPERTIES

• Acid pKa: 6.4935617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6776257
• LogD (pH = 7.4): 1.9576418
• Log P: 2.715278
• Molar Refractivity: 64.7176 cm^3
• Polarizability: 23.345997 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%