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

• ChemBase ID: 36470
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(C)cccc1
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccccc1C
• InChI: InChI=1S/C13H16N2S/c1-10-6-4-5-7-11(10)15-9-8-13(2,3)14-12(15)16/h4-9H,1-3H3,(H,14,16)
• InChIKey: KUTGUNKTDVMNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-(2-methylphenyl)-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4-dimethyl-1-(2-methylphenyl)pyrimidine-2-thiol
• Synonyms: 4,4-Dimethyl-1-(2-methylphenyl)-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027746
• PubChem SID: 160999777
• PubChem CID: 25220131

CALCULATED PROPERTIES

• Acid pKa: 6.992649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7895396
• LogD (pH = 7.4): 3.5184414
• Log P: 3.8956733
• Molar Refractivity: 72.3552 cm^3
• Polarizability: 27.135689 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false