4,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36494
• Molecular Formular: C13H13F3N2OS
• Molecular Mass: 302.3153296
• Monoisotopic Mass: 302.07006871
• SMILES: C1(=NC(C=CN1c1ccc(OC(F)(F)F)cc1)(C)C)S
• Canonical SMILES: FC(Oc1ccc(cc1)N1C=CC(N=C1S)(C)C)(F)F
• InChI: InChI=1S/C13H13F3N2OS/c1-12(2)7-8-18(11(20)17-12)9-3-5-10(6-4-9)19-13(14,15)16/h3-8H,1-2H3,(H,17,20)
• InChIKey: ZSHCHNOTEVMGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrimidine-2-thiol
• Synonyms: 4,4-Dimethyl-1-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027770
• PubChem SID: 160999801
• PubChem CID: 25220178

CALCULATED PROPERTIES

• Acid pKa: 6.4076753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8426647
• LogD (pH = 7.4): 4.1733527
• Log P: 4.862142
• Molar Refractivity: 70.3843 cm^3
• Polarizability: 27.144724 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