N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide

Base Information

• Chemical Name: N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide
• CAS No.: 94398-09-1
• Molecular Formula: C14H11N3O3S
• Molecular Weight: 301.326
• NSC Number: 209945
• DSSTox Substance ID: DTXSID50915559
• Nikkaji Number: J839.454G
• Wikidata: Q27190955
• ChEMBL ID: CHEMBL1449119
• Mol file: 94398-09-1.mol

Synonyms:N-[(3-nitrophenyl)carbamothioyl]benzamide;N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide;94398-09-1;N-benzoyl-N'-(3-nitrophenyl)thiourea;NSC209945;MLS000861652;CHEMBL1449119;DTXSID50915559;CHEBI:111337;HMS2784J15;AKOS002162058;NSC-209945;SMR000460436;Q27190955;N-{[(3-Nitrophenyl)imino](sulfanyl)methyl}benzenecarboximidic acid

Chemical Property of N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.431g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 301.05211239
• Heavy Atom Count: 21
• Complexity: 405

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]

Technology Process of N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide

There total 6 articles about N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide 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: 100.0%

Benzoyl isothiocyanate (532-55-8) + 3-nitro-aniline (99-09-2) → N-((3-nitrophenyl)carbamothioyl)benzamide (94398-09-1)

Guidance literature:

In acetone; for 0.5h; Heating / reflux;

Reference yield: 79.0%

sodium thiocyanide (540-72-7) + benzoyl chloride (98-88-4) + 3-nitro-aniline (99-09-2) → N-((3-nitrophenyl)carbamothioyl)benzamide (94398-09-1)

Guidance literature:

sodium thiocyanide; benzoyl chloride; In acetone; at 0 ℃;

3-nitro-aniline; In acetone; at 20 ℃;

Reference yield:

benzoyl chloride (98-88-4) + 3-nitro-aniline (99-09-2) → N-((3-nitrophenyl)carbamothioyl)benzamide (94398-09-1)

Guidance literature:

benzoyl chloride; With ammonium thiocyanate; In acetone; at 20 ℃; for 2h;

3-nitro-aniline; In acetone; at 20 ℃; for 12h;

DOI:10.1016/j.bioorg.2020.104271

upstream raw materials:

Benzoyl isothiocyanate

3-nitro-aniline

sodium thiocyanide

benzoyl chloride

Downstream raw materials:

1-benzoyl-3-(3'-nitrophenyl)-4-methyl-1,3-dihydroimidazol-2-thione

N-(5-nitrobenzo[d]oxazol-2-yl)benzamide

3-nitrophenylthiourea

N-(7-Nitro-benzothiazol-2-yl)-benzamide