1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36492
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: C1(=NC(C=CN1c1cc2c(OCCO2)cc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H16N2O2S/c1-14(2)5-6-16(13(19)15-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)
• InChIKey: CREQNVMCPRDPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027768
• PubChem SID: 160999799
• PubChem CID: 25220176

CALCULATED PROPERTIES

• Acid pKa: 6.6876984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8576906
• LogD (pH = 7.4): 2.35881
• Log P: 2.9104037
• Molar Refractivity: 78.2714 cm^3
• Polarizability: 29.65821 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false