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

• ChemBase ID: 43546
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(nnc2c1cccc2)C(=S)NCC=C
• Canonical SMILES: C=CCNC(=S)n1nnc2c1cccc2
• InChI: InChI=1S/C10H10N4S/c1-2-7-11-10(15)14-9-6-4-3-5-8(9)12-13-14/h2-6H,1,7H2,(H,11,15)
• InChIKey: NEHKVFMFTNUABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-1-carbothioamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-1,2,3-benzotriazole-1-carbothioamide
• Synonyms: N-Allyl-1H-1,2,3-benzotriazole-1-carbothioamide; Benzotriazole-1-carbothioic acid allylamide; N-(2-Propenyl)-1H-benzotriazole-1-carbothioamide; 苯并三唑-1-羧硫代酸烯丙基酰胺; N-(2-丙烯基)-1H-苯并三唑-1-硫代酰胺

Database IDs

• CAS Number: 690634-06-1
• MDL Number: MFCD05149230
• PubChem SID: 162048309; 24884045
• PubChem CID: 3359614

CALCULATED PROPERTIES

• Acid pKa: 15.960255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.132341
• LogD (pH = 7.4): 2.1323411
• Log P: 2.1323411
• Molar Refractivity: 64.0554 cm^3
• Polarizability: 25.512892 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C; 56-60 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• 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: >95%; 96%
• Empirical Formula (Hill Notation): C10H10N4S

DETAILS

Sigma Aldrich - 654582

Packaging
500 mg in glass bottle
Application
Reactant for preparation of:
• Substituted thiosemicarbazides and N-hydroxythioureas by substitution reactions with hydrazines or hydroxylamines1Used as:
• Thioacylating agent in the preparation of thioureas2