1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]-

Base Information

• Chemical Name: 1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]-
• CAS No.: 110076-50-1
• Molecular Formula: C10H11N3OS2
• Molecular Weight: 253.349
• DSSTox Substance ID: DTXSID50350123
• Nikkaji Number: J1.524.512C
• Wikidata: Q82125905
• ChEMBL ID: CHEMBL174937
• Mol file: 110076-50-1.mol

Synonyms:110076-50-1;5-((4-Methoxybenzyl)thio)-1,3,4-thiadiazol-2-amine;1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]-;Cambridge id 5924899;Oprea1_491091;CHEMBL174937;SCHEMBL6381460;DTXSID50350123;STL356703;AKOS000112143;LS-192827;AB00100987-01;5-[(4-Methoxybenzyl)thio]-1,3,4-thiadiazole-2-amine;5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine

Chemical Property of 1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]-

Chemical Property:

• PSA: 115.30000
• LogP: 2.35130
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 253.03435433
• Heavy Atom Count: 16
• Complexity: 212

Purity/Quality:

5-(4-METHOXY-BENZYLSULFANYL)-[1,3,4]THIADIAZOL-2-YLAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CSC2=NN=C(S2)N

Technology Process of 1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]-

There total 2 articles about 1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]- 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%

p-Methoxybenzyl bromide (2746-25-0) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 5-(4-methoxybenzylthio)-1,3,4-thiadiazol-2-amine (110076-50-1)

Guidance literature:

2-Amino-5-mercapto-1,3,4-thiadiazole; With potassium hydroxide; In ethanol; for 0.166667h;

p-Methoxybenzyl bromide; In ethanol; for 2h;

DOI:10.1002/cmdc.201300244

Reference yield: 85.0%

p-methoxybenzyl chloride (824-94-2) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 5-(4-methoxybenzylthio)-1,3,4-thiadiazol-2-amine (110076-50-1)

Guidance literature:

With potassium hydroxide;

DOI:10.1021/jm001027w

Reference yield: 77.0%

acetic anhydride (108-24-7) + 5-(4-methoxybenzylthio)-1,3,4-thiadiazol-2-amine (110076-50-1) → 2-acetylamino-5-(p-methoxy)-benzyl-mercapto-1,3,4-thiadiazole

Guidance literature:

With acetic acid; at 35 - 40 ℃;

DOI:10.1021/jm001027w

upstream raw materials:

p-methoxybenzyl chloride

2-Amino-5-mercapto-1,3,4-thiadiazole

p-Methoxybenzyl bromide

Downstream raw materials:

C₁₇H₁₄FN₃O₂S₂

C₁₇H₁₄ClN₃O₂S₂

C₁₇H₁₄ClN₃O₂S₂

C₃₂H₃₉N₃O₂S₃