3-(2-methylpropyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 44209
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1c(=S)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H14N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16)
• InChIKey: RFGUKOKQKYFARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 2,3-Dihydro-3-(2-methylprop-1-yl)-2-thioxoquinazolin-4(1H)-one; 3-Isobutyl-4-oxo-1,2,3,4-tetrahydro-2-thioxoquinazoline; 2,3-Dihydro-3-isobutyl-2-thioxoquinazolin-4(1H)-one; 3-Isobutyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

Database IDs

• CAS Number: 117038-39-8
• MDL Number: MFCD00175721
• PubChem SID: 162048972
• PubChem CID: 670685

CALCULATED PROPERTIES

• Acid pKa: 5.3994737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4270532
• LogD (pH = 7.4): 2.5272734
• Log P: 3.7547965
• Molar Refractivity: 70.4079 cm^3
• Polarizability: 26.210363 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213 °C; 211.5-213.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%