N-(furan-2-ylmethyl)-1H-1,2,3-benzotriazole-1-carbothioamide

• ChemBase ID: 130539
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c1ccc2c(c1)nnn2C(=S)NCc1ccco1
• Canonical SMILES: S=C(n1nnc2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C12H10N4OS/c18-12(13-8-9-4-3-7-17-9)16-11-6-2-1-5-10(11)14-15-16/h1-7H,8H2,(H,13,18)
• InChIKey: CQBSZTNBAGBXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1H-1,2,3-benzotriazole-1-carbothioamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1,2,3-benzotriazole-1-carbothioamide
• Synonyms: N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide; N-(呋喃-2-基甲基)-1H-苯并三唑-1-硫代酰胺; 苯并三唑-1-硫代羧酸(呋喃-2-基甲基)酰胺

Database IDs

• CAS Number: 690634-08-3
• MDL Number: MFCD05149102
• PubChem SID: 24884048; 162224817
• PubChem CID: 4356861

CALCULATED PROPERTIES

• Acid pKa: 15.690147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1858108
• LogD (pH = 7.4): 2.185811
• Log P: 2.185811
• Molar Refractivity: 71.8962 cm^3
• Polarizability: 28.493935 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-127 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: -
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39