N-benzyl-1H-1,2,3-benzotriazole-1-carbothioamide

• ChemBase ID: 142447
• Molecular Formular: C14H12N4S
• Molecular Mass: 268.33688
• Monoisotopic Mass: 268.0782674
• SMILES: c1ccc(cc1)CNC(=S)n1c2ccccc2nn1
• Canonical SMILES: S=C(n1nnc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C14H12N4S/c19-14(15-10-11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-17-18/h1-9H,10H2,(H,15,19)
• InChIKey: ANAZVFTXAPJJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1H-1,2,3-benzotriazole-1-carbothioamide
• IUPAC Traditional name: N-benzyl-1,2,3-benzotriazole-1-carbothioamide
• Synonyms: N-(Phenylmethyl)-1H-benzotriazole-1-carbothioamide; Benzotriazole-1-carbothioic acid benzylamide; N-Benzyl-1H-benzotriazole-1-carbothioamide; N-(苯基甲基)-1H-苯并三唑-1-硫代酰胺; 苯并三唑-1-羧硫代酸苄胺; N-苄基-1H-苯并三唑-1-硫代酰胺

Database IDs

• CAS Number: 690634-11-8
• MDL Number: MFCD05149407
• PubChem SID: 24884049; 162236676
• PubChem CID: 3516951

CALCULATED PROPERTIES

• Polarizability: 31.687132 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.157302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.125539
• LogD (pH = 7.4): 3.125473
• Log P: 3.1255646
• Molar Refractivity: 79.5053 cm^3

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H12N4S

DETAILS

Sigma Aldrich - 654612

Packaging
500 mg in glass bottle
Application
New Benzotriazole ReagentsUsed as:
• Corrosion inhibitor during copper corrosion in acid solutions1Reactant for:
• C-thiocarbamoylation reactions2
• Condensation reactions3
• Preparation of diversely substituted thiosemicarbazides and N-hydroxythioureas via substitution reaction with hydrazines or hydroxylamines4
• Guanylation of diverse amines5