5-(Pyridin-4-yl)-1,3,4-thiadiazole-2-thiol

Base Information

• Chemical Name: 5-(Pyridin-4-yl)-1,3,4-thiadiazole-2-thiol
• CAS No.: 13581-25-4
• Molecular Formula: C7H5N3S2
• Molecular Weight: 195.269
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70415420
• Nikkaji Number: J970.126E
• Wikidata: Q82224344
• ChEMBL ID: CHEMBL596214
• Mol file: 13581-25-4.mol

Synonyms:13581-25-4;5-(pyridin-4-yl)-1,3,4-thiadiazole-2-thiol;5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione;5-pyridin-4-yl-1,3,4-thiadiazole-2-thiol;CHEMBL596214;5-(4-pyridyl)-1,3,4-thiadiazole-2-thiol;5-(pyridin-4-yl)-1,3,4-thiadiazole-2(3H)-thione;5-(4-pyridyl)-3H-1,3,4-thiadiazole-2-thione;5-(4-pyridyl)-1,3,4-thiadiazole-2(3h)-thione;5-[4-Pyridyl]-1,3,4-thiadiazole-2(3H)-thione;D02UKE;SCHEMBL969939;DTXSID70415420;BDBM50304604;MFCD06617141;STK328652;AKOS005174322;LS-04543;PD182428;CS-0334332

Chemical Property of 5-(Pyridin-4-yl)-1,3,4-thiadiazole-2-thiol

Chemical Property:

• PSA: 105.71000
• LogP: 1.88880
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.99248952
• Heavy Atom Count: 12
• Complexity: 221

Purity/Quality:

98%min ^*data from raw suppliers

5-Pyridin-4-yl-1,3,4-thiadiazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1C2=NNC(=S)S2

Technology Process of 5-(Pyridin-4-yl)-1,3,4-thiadiazole-2-thiol

There total 15 articles about 5-(Pyridin-4-yl)-1,3,4-thiadiazole-2-thiol 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: 89.0%

carbon disulfide (75-15-0,12122-00-8) + isoniazid (54-85-3,7640-37-1) → 5-mercapto-2-(pyridin-4-yl)-1,3,4-thiadiazole (13581-25-4)

Guidance literature:

carbon disulfide; isoniazid; With potassium hydroxide; In ethanol; for 12h; Sonication;

With sulfuric acid; for 4h; Cooling with ice;

DOI:10.1002/cjoc.201190017

Reference yield: 65.0%

potassium 4-pyridinyldithiocarbazate (61019-32-7) → 5-mercapto-2-(pyridin-4-yl)-1,3,4-thiadiazole (13581-25-4)

Guidance literature:

With sulfuric acid; In water; at 0 ℃; for 4h;

DOI:10.2174/1570180811666140610212731

Reference yield: 56.5%

potassium 4-pyridinyldithiocarbazate (61019-32-7) → 5-(pyridin-4'-yl)-1,3,4-thiadiazole-2(3H)-thione (13581-25-4)

Guidance literature:

With sulfuric acid; at 20 ℃; for 24h;

DOI:10.1002/jhet.1060

upstream raw materials:

potassium 4-pyridinyldithiocarbazate

thioisonicotinic acid hydrazide

isoniazid

dithioisonicotinic acid ; potassium-salt

Downstream raw materials:

2-Pyridin-4-yl-6-(triphenyl-λ⁵-phosphanylidene)-4H-[1,3,4]thiadiazine-5-thione

C₂₁H₂₄BrN₃O₃S₂