5-[(4-Nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

Base Information

• Chemical Name: 5-[(4-Nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
• CAS No.: 72836-11-4
• Molecular Formula: C9H8N4O2S2
• Molecular Weight: 268.32
• NSC Number: 523934
• DSSTox Substance ID: DTXSID20326097
• Nikkaji Number: J1.524.511E
• Wikidata: Q82086824
• ChEMBL ID: CHEMBL174487
• Mol file: 72836-11-4.mol

Synonyms:72836-11-4;CHEMBL174487;NSC 523934;5-{[(4-nitrophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine;NSC523934;CBMicro_006506;Cambridge id 5806840;Oprea1_092108;Oprea1_686406;MLS000693171;SCHEMBL8779398;DTXSID20326097;HMS2609N04;SMSF0007946;BDBM50525610;STK506793;AKOS000204219;CB09124;NSC-523934;SMR000284607;BIM-0006659.P001;5-[(4-Nitrobenzyl)thio]-1,3,4-thiadiazole-2-amine;Z18452641;5-[(4-nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine

Chemical Property of 5-[(4-Nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

Chemical Property:

• Vapor Pressure: 8.74E-11mmHg at 25°C
• Melting Point: 171-172 °C(Solv: ethanol (64-17-5))
• Boiling Point: 516.8°Cat760mmHg
• PKA: 2.27±0.10(Predicted)
• Flash Point: 266.3°C
• PSA: 151.16000
• Density: 1.56g/cm³
• LogP: 3.42520
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 268.00886786
• Heavy Atom Count: 17
• Complexity: 268

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC2=NN=C(S2)N)[N+](=O)[O-]

Technology Process of 5-[(4-Nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

There total 5 articles about 5-[(4-Nitrophenyl)methylsulfanyl]-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: 93.8%

4-nitrobenzyl chloride (100-14-1) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 2-amino-5-[(4-nitrobenzyl)thio]-1,3,4-thiadiazole (72836-11-4)

Guidance literature:

2-Amino-5-mercapto-1,3,4-thiadiazole; With pyridine; triethylamine; for 0.166667h;

4-nitrobenzyl chloride; at 20 ℃; for 3h;

Reference yield: 85.0%

2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) + 1-bromomethyl-4-nitro-benzene (100-11-8) → 2-amino-5-[(4-nitrobenzyl)thio]-1,3,4-thiadiazole (72836-11-4)

Guidance literature:

With sodium hydroxide; In water; at 22 ℃; for 15h;

DOI:10.1016/j.bmc.2019.115043

Reference yield:

2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 2-amino-5-[(4-nitrobenzyl)thio]-1,3,4-thiadiazole (72836-11-4)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

4-nitrobenzyl chloride

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

1-bromomethyl-4-nitro-benzene

Downstream raw materials:

C₁₆H₁₁FN₄O₃S₂

C₁₆H₁₁ClN₄O₃S₂

C₁₆H₁₁ClN₄O₃S₂

2-(p-nitrobenzylsulfanyl)-1-thia-3,3a,10-triazapentaleno[1,2-b]naphthalene-4,9-dione

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