(1H-indazol-5-yl)thiourea

• ChemBase ID: 43099
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1[nH]c2c(cc(NC(=S)N)cc2)c1
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H8N4S/c9-8(13)11-6-1-2-7-5(3-6)4-10-12-7/h1-4H,(H,10,12)(H3,9,11,13)
• InChIKey: ZGOSCSKDQWDTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-5-yl)thiourea
• IUPAC Traditional name: 1H-indazol-5-ylthiourea
• Synonyms: N-(1H-Indazol-5-yl)thiourea

Database IDs

• CAS Number: 381211-81-0
• MDL Number: MFCD04971721
• PubChem SID: 162047862
• PubChem CID: 4275620

CALCULATED PROPERTIES

• Acid pKa: 9.493311
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.0902755
• LogD (pH = 7.4): 1.087027
• Log P: 1.0903422
• Molar Refractivity: 57.6037 cm^3
• Polarizability: 22.206005 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210 °C; 209-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%