3-methyl-4-methylidene-1,2,3,4-tetrahydroquinazoline-2-thione

• ChemBase ID: 249352
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(=S)n(c(=C)c2c([nH]1)cccc2)C
• Canonical SMILES: Cn1c(=S)[nH]c2c(c1=C)cccc2
• InChI: InChI=1S/C10H10N2S/c1-7-8-5-3-4-6-9(8)11-10(13)12(7)2/h3-6H,1H2,2H3,(H,11,13)
• InChIKey: UXGZBDWDJBBECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-methylidene-1,2,3,4-tetrahydroquinazoline-2-thione
• IUPAC Traditional name: 3-methyl-4-methylidene-1H-quinazoline-2-thione
• Synonyms: 3-methyl-4-methylene-3,4-dihydroquinazoline-2(1H)-thione

Database IDs

• CAS Number: 14333-74-5
• MDL Number: MFCD06655729
• PubChem SID: 164305262
• PubChem CID: 4962304

CALCULATED PROPERTIES

• Acid pKa: 9.394245
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.1860127
• LogD (pH = 7.4): 2.181906
• Log P: 2.1860654
• Molar Refractivity: 60.6993 cm^3
• Polarizability: 22.537397 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%