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

• ChemBase ID: 35963
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: C1(=NC(C=CN1c1ccc(cc1)OC)(C)C)S
• Canonical SMILES: COc1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C13H16N2OS/c1-13(2)8-9-15(12(17)14-13)10-4-6-11(16-3)7-5-10/h4-9H,1-3H3,(H,14,17)
• InChIKey: UZMUICXYXXKMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027424
• PubChem SID: 160999270
• PubChem CID: 25220148

CALCULATED PROPERTIES

• Acid pKa: 6.840766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1200013
• LogD (pH = 7.4): 2.7997854
• Log P: 3.243755
• Molar Refractivity: 73.7772 cm^3
• Polarizability: 27.868967 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false