N-(1,3-thiazol-2-yl)-1H-1,2,3-benzotriazole-1-carbothioamide

• ChemBase ID: 142346
• Molecular Formular: C10H7N5S2
• Molecular Mass: 261.32608
• Monoisotopic Mass: 261.01428725
• SMILES: c1ccc2c(c1)nnn2C(=S)Nc1nccs1
• Canonical SMILES: S=C(n1nnc2c1cccc2)Nc1nccs1
• InChI: InChI=1S/C10H7N5S2/c16-10(12-9-11-5-6-17-9)15-8-4-2-1-3-7(8)13-14-15/h1-6H,(H,11,12,16)
• InChIKey: HQCYBFVKEAZBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-1H-1,2,3-benzotriazole-1-carbothioamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-1,2,3-benzotriazole-1-carbothioamide
• Synonyms: Benzotriazole-1-carbothioic acid 2-thiazolylamide; N-(2-Thiazolyl)-1H-benzotriazole-1-carbothioamide; 苯并三唑-1-硫代羧酸-2-噻唑酰胺; N-(2-噻唑基)-1H-苯并三唑-1-硫代酰胺

Database IDs

• CAS Number: 690634-07-2
• MDL Number: MFCD05149103
• PubChem SID: 162236576; 24884046
• PubChem CID: 3506464

CALCULATED PROPERTIES

• Acid pKa: 8.568398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7613487
• LogD (pH = 7.4): 2.734655
• Log P: 2.7617025
• Molar Refractivity: 71.1328 cm^3
• Polarizability: 27.566051 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-192 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7N5S2

DETAILS

Sigma Aldrich - 654590

Packaging
500 mg in glass bottle
Application
New Benzotriazole ReagentsUsed as:
• Corrosion inhibitor during copper corrosion in acid solutions1
• Thioacylating agent in the preparation of thioureas2