(1-methyl-1H-pyrazol-4-yl)thiourea

• ChemBase ID: 267636
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: c1(cn(nc1)C)NC(=S)N
• Canonical SMILES: NC(=S)Nc1cnn(c1)C
• InChI: InChI=1S/C5H8N4S/c1-9-3-4(2-7-9)8-5(6)10/h2-3H,1H3,(H3,6,8,10)
• InChIKey: GHLOOOBSHMJEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-4-yl)thiourea
• IUPAC Traditional name: 1-methylpyrazol-4-ylthiourea
• Synonyms: (1-methyl-1H-pyrazol-4-yl)thiourea

Database IDs

• MDL Number: MFCD12195697
• PubChem SID: 164323546
• PubChem CID: 43535092

CALCULATED PROPERTIES

• Acid pKa: 9.409968
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.19506657
• LogD (pH = 7.4): 0.19112782
• Log P: 0.19514029
• Molar Refractivity: 56.492 cm^3
• Polarizability: 16.444122 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.663

Product Information

• Purity: 95%