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

• ChemBase ID: 35969
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cc([N+](=O)[O-])cc1)C
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O2S/c1-9-8-10(16(17)18)4-5-11(9)15-7-6-13(2,3)14-12(15)19/h4-8H,1-3H3,(H,14,19)
• InChIKey: FIJMRTNYGRRNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027430
• PubChem SID: 160999276
• PubChem CID: 25220154

CALCULATED PROPERTIES

• Acid pKa: 6.5339904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8427262
• LogD (pH = 7.4): 3.1617117
• Log P: 3.8848104
• Molar Refractivity: 79.6799 cm^3
• Polarizability: 28.980759 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