(1H-indazol-6-yl)thiourea

• ChemBase ID: 41887
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1[nH]c2c(c1)ccc(c2)NC(=S)N
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H8N4S/c9-8(13)11-6-2-1-5-4-10-12-7(5)3-6/h1-4H,(H,10,12)(H3,9,11,13)
• InChIKey: ZEZWIBRGVUVPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-6-yl)thiourea
• IUPAC Traditional name: 1H-indazol-6-ylthiourea
• Synonyms: N-(1H-Indazol-6-yl)thiourea

Database IDs

• CAS Number: 99055-55-7
• MDL Number: MFCD03102726
• PubChem SID: 162046650
• PubChem CID: 2764168

CALCULATED PROPERTIES

• Acid pKa: 9.497692
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.0902787
• LogD (pH = 7.4): 1.0870601
• Log P: 1.0903422
• Molar Refractivity: 57.6037 cm^3
• Polarizability: 22.206057 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 °C; 207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%