N-benzylpyridine-2-carbothioamide

Base Information

• Chemical Name: N-benzylpyridine-2-carbothioamide
• CAS No.: 52379-37-0
• Molecular Formula: C13H12N2S
• Molecular Weight: 228.31300
• DSSTox Substance ID: DTXSID50351852
• Nikkaji Number: J2.112.054E
• Wikidata: Q82128633
• Mol file: 52379-37-0.mol

Synonyms:N-benzylpyridine-2-carbothioamide;N-Benzyl-2-pyridinecarbothioamide;52379-37-0;TimTec1_002870;Oprea1_287206;CBDivE_001246;SCHEMBL12045993;DTXSID50351852;HMS1542C10;STK069132;AKOS000491075;SR-01000194970;SR-01000194970-1;BRD-K91644768-001-01-0

Chemical Property of N-benzylpyridine-2-carbothioamide

Chemical Property:

• PSA: 64.05000
• LogP: 2.95820
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 228.07211956
• Heavy Atom Count: 16
• Complexity: 224

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC(=S)C2=CC=CC=N2

Technology Process of N-benzylpyridine-2-carbothioamide

There total 2 articles about N-benzylpyridine-2-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: 95.0%

2-Picolinic acid (98-98-6) + benzylamine (100-46-9) → N-phenylmethyl-2-pyridinecarbothioamide (52379-37-0)

Guidance literature:

2-Picolinic acid; benzylamine; With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 0.5h;

With Lawessons reagent; In 1,2-dimethoxyethane; at 80 ℃; for 2h;

DOI:10.1016/j.tetlet.2010.03.037

Reference yield: 44.0%

α-picoline (109-06-8) + benzylamine (100-46-9) → N-phenylmethyl-2-pyridinecarbothioamide (52379-37-0)

Guidance literature:

With sodium sulfide; sulfur; for 48h; Heating;

DOI:10.1002/ejoc.200400184

Reference yield: 92.0%

bis-triphenylphosphine-palladium(II) chloride (13965-03-2) + N-phenylmethyl-2-pyridinecarbothioamide (52379-37-0) → Pd(Cl)(κ2-S,N-C6H4CS-N-(4-Bz)(PPh3)) (1612222-05-5)

Guidance literature:

In ethanol; at 80 ℃; for 3h;

DOI:10.1016/j.ica.2014.03.002

upstream raw materials:

α-picoline

benzylamine

2-Picolinic acid

Downstream raw materials:

(NC₅H₄C(S)NCH₂C₆H₅)AuCl₂

C₂₁H₁₈N₄

Pd(Cl)(κ²-S,N-C₆H₄CS-N-(4-Bz)(PPh₃))

2-(2-pyridyl)-N,N,4-triphenyl-5-thiazolamine

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