1-(2-ethyl-6-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 35964
• Molecular Formular: C15H20N2S
• Molecular Mass: 260.3977
• Monoisotopic Mass: 260.13471965
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1C=CC(N=C1S)(C)C)C
• InChI: InChI=1S/C15H20N2S/c1-5-12-8-6-7-11(2)13(12)17-10-9-15(3,4)16-14(17)18/h6-10H,5H2,1-4H3,(H,16,18)
• InChIKey: SMSKXJXOAQXIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-6-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(2-ethyl-6-methylphenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(2-Ethyl-6-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027425
• PubChem SID: 160999271
• PubChem CID: 25220149

CALCULATED PROPERTIES

• Acid pKa: 7.03953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7112455
• LogD (pH = 7.4): 4.5133924
• Log P: 4.8481436
• Molar Refractivity: 81.9974 cm^3
• Polarizability: 30.74721 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false