3-[4-(butan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232158
• Molecular Formular: C18H18N2OS
• Molecular Mass: 310.41332
• Monoisotopic Mass: 310.11398421
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H18N2OS/c1-3-12(2)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)19-18(20)22/h4-12H,3H2,1-2H3,(H,19,22)
• InChIKey: NVGBXDRNUDJQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[4-(sec-butyl)phenyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-sec-Butyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03945961
• PubChem SID: 164288068
• PubChem CID: 3799468

CALCULATED PROPERTIES

• Acid pKa: 6.175372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2549086
• LogD (pH = 7.4): 4.425556
• Log P: 5.3315644
• Molar Refractivity: 94.1243 cm^3
• Polarizability: 35.137062 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.718

Product Information

• Purity: 95%