3-[3-(diethylamino)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233798
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCN(CC)CC
• Canonical SMILES: CCN(CCCn1c(S)nc2c(c1=O)cccc2)CC
• InChI: InChI=1S/C15H21N3OS/c1-3-17(4-2)10-7-11-18-14(19)12-8-5-6-9-13(12)16-15(18)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,20)
• InChIKey: XXDPHQLIRPYRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(diethylamino)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[3-(diethylamino)propyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[3-(diethylamino)propyl]-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04614333
• PubChem SID: 164289708
• PubChem CID: 866388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1375825
• LogD (pH = 7.4): 2.2569947
• Log P: 2.3077571
• Molar Refractivity: 87.9366 cm^3
• Polarizability: 32.48102 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 6.6719155

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%