N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide

Base Information

• Chemical Name: N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide
• CAS No.: 690634-08-3
• Molecular Formula: C12 H10 N4 O S
• Molecular Weight: 258.3
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30402311
• Nikkaji Number: J2.049.864A
• Wikidata: Q82205702
• Mol file: 690634-08-3.mol

Synonyms:690634-08-3;N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide;N-(furan-2-ylmethyl)benzotriazole-1-carbothioamide;SCHEMBL22469012;DTXSID30402311;1H-BENZOTRIAZOLE-1-CARBOTHIOAMIDE, N-(2-FURANYLMETHYL)-;N-Furfuryl-1H-benzotriazole-1-carbothioamide;N-(FURAN-2-YLMETHYL)-1H-BENZOTRIAZOLE-1;N-[(Furan-2-yl)methyl]-1H-benzotriazole-1-carbothioamide;N-[(Furan-2-yl)methyl]-1H-1,2,3-benzotriazole-1-carbothioamide

Chemical Property of N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide

Chemical Property:

• Melting Point: 119-127 °C
• Boiling Point: 434.3±47.0 °C(Predicted)
• PKA: 9.47±0.70(Predicted)
• PSA: 87.97000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 2.33800
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.05753213
• Heavy Atom Count: 18
• Complexity: 315

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2C(=S)NCC3=CC=CO3

Technology Process of N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide

There total 1 articles about N-(Furan-2-ylmethyl)-1H-benzotriazole-1-carbothioamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

furan-2-ylmethanamine (617-89-0) + bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione (4314-19-6) → benzotriazole-1-carbothioic acid [(furan-2-yl)methyl]amide (690634-08-3)

Guidance literature:

In dichloromethane; at 20 ℃; for 18h;

DOI:10.1021/jo035680d

Reference yield: 93.0%

N-p-chlorophenyltriphenylphosphinimine (31641-65-3) + benzotriazole-1-carbothioic acid [(furan-2-yl)methyl]amide (690634-08-3) → N'-(4-chlorophenyl)-N-[(furan-2-yl)methyl]-1H-benzotriazole-1-carboximidamide

Guidance literature:

In toluene; at 110 ℃; for 1h;

DOI:10.1002/hlca.200590131

Reference yield: 83.0%

3-methoxybenzenethiol (15570-12-4) + benzotriazole-1-carbothioic acid [(furan-2-yl)methyl]amide (690634-08-3) → furan-2-ylmethyldithiocarbamic acid 3-methoxyphenyl ester

Guidance literature:

With triethylamine; In dichloromethane; for 16h;

DOI:10.1021/jo050670t

upstream raw materials:

furan-2-ylmethanamine

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione