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

• ChemBase ID: 230593
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=S)NN
• Canonical SMILES: NNC(=S)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H15N5OS/c1-8-10(14-12(19)15-13)11(18)17(16(8)2)9-6-4-3-5-7-9/h3-7H,13H2,1-2H3,(H2,14,15,19)
• InChIKey: AECZZXCAOYZBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96447-49-3
• MDL Number: MFCD00433619
• PubChem SID: 164286503
• PubChem CID: 722817

CALCULATED PROPERTIES

• Acid pKa: 9.556252
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4069761
• LogD (pH = 7.4): 0.41090196
• Log P: 0.41366154
• Molar Refractivity: 80.6372 cm^3
• Polarizability: 29.874847 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.679

Product Information

• Purity: 95%