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

• ChemBase ID: 36452
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(Cl)cccc1
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccccc1Cl
• InChI: InChI=1S/C12H13ClN2S/c1-12(2)7-8-15(11(16)14-12)10-6-4-3-5-9(10)13/h3-8H,1-2H3,(H,14,16)
• InChIKey: LATJDGWAOSDTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(2-chlorophenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(2-Chlorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027728
• PubChem SID: 160999759
• PubChem CID: 25220113

CALCULATED PROPERTIES

• Acid pKa: 6.582996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9978116
• LogD (pH = 7.4): 3.3324597
• Log P: 4.0354495
• Molar Refractivity: 72.1188 cm^3
• Polarizability: 27.21936 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