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

• ChemBase ID: 35971
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H18N2OS/c1-4-17-12-8-6-5-7-11(12)16-10-9-14(2,3)15-13(16)18/h5-10H,4H2,1-3H3,(H,15,18)
• InChIKey: XKSNSEJHJRLIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027432
• PubChem SID: 160999278
• PubChem CID: 25220156

CALCULATED PROPERTIES

• Acid pKa: 6.822476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5990648
• LogD (pH = 7.4): 3.0615485
• Log P: 3.6305416
• Molar Refractivity: 78.5258 cm^3
• Polarizability: 29.714893 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false