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

• ChemBase ID: 36457
• Molecular Formular: C13H15ClN2S
• Molecular Mass: 266.7896
• Monoisotopic Mass: 266.06444717
• SMILES: C1(=NC(C=CN1c1cc(c(cc1)C)Cl)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C13H15ClN2S/c1-9-4-5-10(8-11(9)14)16-7-6-13(2,3)15-12(16)17/h4-8H,1-3H3,(H,15,17)
• InChIKey: PEVWGMOUZRYVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(3-Chloro-4-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027733
• PubChem SID: 160999764
• PubChem CID: 25220118

CALCULATED PROPERTIES

• Acid pKa: 6.666694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.468809
• LogD (pH = 7.4): 3.9458685
• Log P: 4.5104756
• Molar Refractivity: 77.16 cm^3
• Polarizability: 28.975372 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