2-[2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]ethanethioamide

• ChemBase ID: 249744
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1(c(nc2c(c1=O)cccc2)CN1CCOCC1)CC(=S)N
• Canonical SMILES: NC(=S)Cn1c(CN2CCOCC2)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N4O2S/c16-13(22)9-19-14(10-18-5-7-21-8-6-18)17-12-4-2-1-3-11(12)15(19)20/h1-4H,5-10H2,(H2,16,22)
• InChIKey: WVMXTQFZUUFLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]ethanethioamide
• IUPAC Traditional name: 2-[2-(morpholin-4-ylmethyl)-4-oxoquinazolin-3-yl]ethanethioamide
• Synonyms: 2-[2-(morpholin-4-ylmethyl)-4-oxoquinazolin-3(4H)-yl]ethanethioamide

Database IDs

• MDL Number: MFCD04623046
• PubChem SID: 164305654
• PubChem CID: 2396884

CALCULATED PROPERTIES

• Acid pKa: 11.78391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2179595
• LogD (pH = 7.4): 0.230656
• Log P: 0.23102488
• Molar Refractivity: 90.6878 cm^3
• Polarizability: 33.93341 Å^3
• Polar Surface Area: 71.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%