Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

Base Information

• Chemical Name: Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
• CAS No.: 6141-26-0
• Molecular Formula: C10H8 F3 N O2
• Molecular Weight: 346.4008
• DSSTox Substance ID: DTXSID50976968
• Wikidata: Q82962011
• ChEMBL ID: CHEMBL1374467
• Mol file: 6141-26-0.mol

Synonyms:butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate;butyl 4-{[(2-furoylamino)carbonothioyl]amino}benzoate;6141-26-0;CBMicro_004353;MLS001125803;CHEMBL1374467;SCHEMBL14096077;DTXSID50976968;HMS2997P23;SMSF0015033;STK325374;AKOS001486935;CB06243;SMR000659525;BIM-0004386.P001;SR-01000457889;SR-01000457889-1;butyl 4-{[(furan-2-ylcarbonyl)carbamothioyl]amino}benzoate;N-[{[4-(Butoxycarbonyl)phenyl]imino}(sulfanyl)methyl]furan-2-carboximidic acid

Chemical Property of Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 46.17000
• Density: 1.288g/cm³
• LogP: 2.46300
• XLogP3: 4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 346.09872823
• Heavy Atom Count: 24
• Complexity: 450

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CO2

Technology Process of Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

There total 4 articles about Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate 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: 50.0%

N-(trifluoroacetyl)anthranilic acid (19165-29-8) + methylmagnesium bromide (75-16-1) → 2-Trifluoroacetylaminoacetophenone (6141-26-0)

Guidance literature:

50; In tetrahydrofuran; at 50 ℃;

DOI:10.1016/S0040-4039(01)00160-5

Reference yield:

2-aminoacetophenone (551-93-9) + trifluoroacetic anhydride (407-25-0) → 2-Trifluoroacetylaminoacetophenone (6141-26-0)

Guidance literature:

at 10 - 20 ℃;

DOI:10.1080/00397919208021309

Reference yield:

2-ethynylaniline (52670-38-9) → 2-Trifluoroacetylaminoacetophenone (6141-26-0)

Guidance literature:

With water; In 1,4-dioxane; at 95 ℃; for 60h; Reagent/catalyst; Time; Inert atmosphere; Glovebox;

DOI:10.1039/c8dt03801e

upstream raw materials:

2-aminoacetophenone

trifluoroacetic anhydride

N-(trifluoroacetyl)anthranilic acid

methylmagnesium bromide

Downstream raw materials:

4-Methyl-9-(o-trifluoroacetylaminophenyl)-5,8-diazadeca-3,8-dien-2-one

2‐(trifluoromethyl)quinolin‐4(1H)‐one

C₁₂H₁₀F₃NO₂

C₂₅H₁₉F₃N₆O