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

• ChemBase ID: 35961
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C13H16N2OS/c1-13(2)8-9-15(12(17)14-13)10-6-4-5-7-11(10)16-3/h4-9H,1-3H3,(H,14,17)
• InChIKey: PXNMNFBONJYQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027422
• PubChem SID: 160999268
• PubChem CID: 25220147

CALCULATED PROPERTIES

• Acid pKa: 6.7975874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2413898
• LogD (pH = 7.4): 2.6907554
• Log P: 3.2737336
• Molar Refractivity: 73.7772 cm^3
• Polarizability: 27.871332 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