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

• ChemBase ID: 36469
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: C1(=NC(C=CN1c1ccc([N+](=O)[O-])cc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O2S/c1-12(2)7-8-14(11(18)13-12)9-3-5-10(6-4-9)15(16)17/h3-8H,1-2H3,(H,13,18)
• InChIKey: SIEKRDFKZRKDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-(4-nitrophenyl)-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 4,4-dimethyl-1-(4-nitrophenyl)pyrimidine-2-thiol
• Synonyms: 4,4-Dimethyl-1-(4-nitrophenyl)-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027745
• PubChem SID: 160999776
• PubChem CID: 25220130

CALCULATED PROPERTIES

• Acid pKa: 6.4787173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.328829
• LogD (pH = 7.4): 2.6152158
• Log P: 3.3713892
• Molar Refractivity: 74.6387 cm^3
• Polarizability: 27.218851 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false