(1H-1,3-benzodiazol-5-yl)thiourea

• ChemBase ID: 40822
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1c2cc(NC(=S)N)ccc2[nH]c1
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C8H8N4S/c9-8(13)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H3,9,12,13)
• InChIKey: LMLIAPGENYZGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-5-yl)thiourea
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-ylthiourea
• Synonyms: N-(1H-1,3-Benzimidazol-5-yl)thiourea

Database IDs

• MDL Number: MFCD03791189
• PubChem SID: 162045585
• PubChem CID: 2763667

CALCULATED PROPERTIES

• Acid pKa: 9.461414
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.63484913
• LogD (pH = 7.4): 1.0389467
• Log P: 1.0535384
• Molar Refractivity: 56.4991 cm^3
• Polarizability: 22.21136 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%