5-Hexyl-1,3,4-thiadiazol-2-amine

Base Information

• Chemical Name: 5-Hexyl-1,3,4-thiadiazol-2-amine
• CAS No.: 52057-91-7
• Molecular Formula: C8H15N3S
• Molecular Weight: 185.29000
• European Community (EC) Number: 809-287-4
• DSSTox Substance ID: DTXSID90365473
• Wikidata: Q82150175
• ChEMBL ID: CHEMBL1607474
• Mol file: 52057-91-7.mol

Synonyms:5-hexyl-1,3,4-thiadiazol-2-amine;52057-91-7;1,3,4-Thiadiazol-2-amine, 5-hexyl-;MLS000532032;HMS2461B09;CHEMBL1607474;SCHEMBL11425081;DTXSID90365473;HCBLNSKOAPHNKQ-UHFFFAOYSA-N;BBL020165;STK827886;5-hexyl-2-amino-1,3,4-thiadiazole;AKOS001476652;SMR000136974;CS-0331896;EU-0001556;5-Hexyl-1,3,4-thiadiazol-2-amine, AldrichCPR;A918437;SR-01000400624;SR-01000400624-1

Chemical Property of 5-Hexyl-1,3,4-thiadiazol-2-amine

Chemical Property:

• PSA: 80.77000
• LogP: 2.17320
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 185.09866866
• Heavy Atom Count: 12
• Complexity: 121

Purity/Quality:

97% ^*data from raw suppliers

5-Hexyl-1,3,4-thiadiazol-2-amine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1=NN=C(S1)N

Technology Process of 5-Hexyl-1,3,4-thiadiazol-2-amine

There total 4 articles about 5-Hexyl-1,3,4-thiadiazol-2-amine 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: 96.8%

oenanthic acid (111-14-8) + thiosemicarbazide (79-19-6) → 2-amino-5-n-hexyl-1,3,4-thiadiazole (52057-91-7)

Guidance literature:

With SO₄^2-/TiO₂; at 20 ℃; for 0.133333h; Microwave irradiation;

Reference yield: 62.1%

heptanenitrile (629-08-3) + thiosemicarbazide (79-19-6) → 2-amino-5-n-hexyl-1,3,4-thiadiazole (52057-91-7)

Guidance literature:

With trifluoroacetic acid; at 80 ℃; Reflux;

DOI:10.1016/j.ejmech.2019.112022

Reference yield:

thiosemicarbazide (79-19-6) + Heptanoic acid chloride (2528-61-2) → 2-amino-5-n-hexyl-1,3,4-thiadiazole (52057-91-7)

Guidance literature:

upstream raw materials:

thiosemicarbazide

Heptanoic acid chloride

oenanthic acid

heptanenitrile

Downstream raw materials:

sulfanilic acid-(5-hexyl-[1,3,4]thiadiazol-2-ylamide)

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