(1H-indazol-7-yl)thiourea

• ChemBase ID: 41404
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: c12c(NC(=S)N)cccc2cn[nH]1
• Canonical SMILES: NC(=S)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C8H8N4S/c9-8(13)11-6-3-1-2-5-4-10-12-7(5)6/h1-4H,(H,10,12)(H3,9,11,13)
• InChIKey: UVXLTGRPKGRTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-7-yl)thiourea
• IUPAC Traditional name: 1H-indazol-7-ylthiourea
• Synonyms: N-(1H-Indazol-7-yl)thiourea; (1H-Indazol-7-yl)thiourea

Database IDs

• MDL Number: MFCD03102719
• PubChem SID: 162046167
• PubChem CID: 1477347

CALCULATED PROPERTIES

• Acid pKa: 9.406
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.0902578
• LogD (pH = 7.4): 1.0862924
• Log P: 1.0903422
• Molar Refractivity: 57.6037 cm^3
• Polarizability: 22.209694 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 204 °C; 203-204°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%