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

• ChemBase ID: 35974
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: C1(=NC(C=CN1c1ccc(cc1)OCCCC)(C)C)S
• Canonical SMILES: CCCCOc1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C16H22N2OS/c1-4-5-12-19-14-8-6-13(7-9-14)18-11-10-16(2,3)17-15(18)20/h6-11H,4-5,12H2,1-3H3,(H,17,20)
• InChIKey: ODRXMJMWKJYZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027435
• PubChem SID: 160999281
• PubChem CID: 25220159

CALCULATED PROPERTIES

• Acid pKa: 6.816024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4525547
• LogD (pH = 7.4): 4.1129055
• Log P: 4.5721703
• Molar Refractivity: 87.6508 cm^3
• Polarizability: 33.400955 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false