4,4-dimethyl-1-(3-methylphenyl)-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36471
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: C1(=NC(C=CN1c1cc(ccc1)C)(C)C)S
• Canonical SMILES: Cc1cccc(c1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C13H16N2S/c1-10-5-4-6-11(9-10)15-8-7-13(2,3)14-12(15)16/h4-9H,1-3H3,(H,14,16)
• InChIKey: YHORUKGGDHDXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-(3-methylphenyl)-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4-dimethyl-1-(3-methylphenyl)pyrimidine-2-thiol
• Synonyms: 4,4-Dimethyl-1-(3-methylphenyl)-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027747
• PubChem SID: 160999778
• PubChem CID: 25220132

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.986704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8155758
• LogD (pH = 7.4): 3.5038373
• Log P: 3.8975036
• Molar Refractivity: 72.3552 cm^3
• Polarizability: 27.13537 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false