1,3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

• ChemBase ID: 230652
• Molecular Formular: C23H24N6O2S
• Molecular Mass: 448.54066
• Monoisotopic Mass: 448.16814504
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=S)Nc1c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: S=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H24N6O2S/c1-15-19(21(30)28(26(15)3)17-11-7-5-8-12-17)24-23(32)25-20-16(2)27(4)29(22(20)31)18-13-9-6-10-14-18/h5-14H,1-4H3,(H2,24,25,32)
• InChIKey: XNUJOLWSNBYUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea
• IUPAC Traditional name: 1,3-bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
• Synonyms: 1,3-Bis-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thiourea

Database IDs

• CAS Number: 26084-35-5
• MDL Number: MFCD00586796
• PubChem SID: 164286562
• PubChem CID: 1112261

CALCULATED PROPERTIES

• Acid pKa: 9.316407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8941797
• LogD (pH = 7.4): 1.8896023
• Log P: 1.8942387
• Molar Refractivity: 131.1727 cm^3
• Polarizability: 48.609383 Å^3
• Polar Surface Area: 71.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -2.424

Product Information

• Purity: 95%