1-(3,5-dimethoxyphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36484
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: C1(=NC(C=CN1c1cc(cc(c1)OC)OC)(C)C)S
• Canonical SMILES: COc1cc(OC)cc(c1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H18N2O2S/c1-14(2)5-6-16(13(19)15-14)10-7-11(17-3)9-12(8-10)18-4/h5-9H,1-4H3,(H,15,19)
• InChIKey: YYMNKXNXWSWWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(3,5-Dimethoxyphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027760
• PubChem SID: 160999791
• PubChem CID: 25220145

CALCULATED PROPERTIES

• Acid pKa: 6.7112284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.068863
• LogD (pH = 7.4): 2.494768
• Log P: 3.1160624
• Molar Refractivity: 80.2404 cm^3
• Polarizability: 30.385044 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false