Tiocarlide

Base Information

• Chemical Name: Tiocarlide
• CAS No.: 910-86-1
• Deprecated CAS: 13006-82-1
• Molecular Formula: C23H32 N2 O2 S
• Molecular Weight: 400.585
• European Community (EC) Number: 213-006-5
• NSC Number: 742400
• UNII: 43M23X81Y2
• DSSTox Substance ID: DTXSID70238358
• Nikkaji Number: J9.470F
• Wikipedia: Thiocarlide
• Wikidata: Q7784652
• NCI Thesaurus Code: C152637
• Metabolomics Workbench ID: 154400
• ChEMBL ID: CHEMBL214920
• Mol file: 910-86-1.mol

Synonyms:4,4'-diisoamyloxythiocarbanilide;isoxyl;thiocarlide;thiourea isoxyl;tiocarlid

Chemical Property of Tiocarlide

Chemical Property:

• Vapor Pressure: 1.84E-10mmHg at 25°C
• Melting Point: 134-145°
• Refractive Index: 1.6360 (estimate)
• Boiling Point: 508.5 °C at 760 mmHg
• Flash Point: 261.3 °C
• PSA: 74.61000
• Density: 1.117 g/cm³
• LogP: 6.49130
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 400.21844944
• Heavy Atom Count: 28
• Complexity: 390

Purity/Quality:

98%min ^*data from raw suppliers

Thiocarlide >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCC(C)C

Technology Process of Tiocarlide

There total 13 articles about Tiocarlide 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: 84.0%

4-(3-methylbutoxy)aniline (5198-05-0) + 1-isocyano-4-(isopentyloxy)benzene → isoxyl (910-86-1)

Guidance literature:

With N,N,N',N'',N'''-pentamethyldiethylenetriamine; water; sulfur; at 60 ℃; for 0.5h;

DOI:10.1002/open.202000250

Reference yield: 78.0%

carbon disulfide (75-15-0,12122-00-8) + 1-(isopentyloxy)-4-nitrobenzene (7244-79-3) → isoxyl (910-86-1)

Guidance literature:

1-(isopentyloxy)-4-nitrobenzene; With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; for 3h;

carbon disulfide; With dmap; In ethanol; for 18h; Reflux;

DOI:10.1021/acs.orglett.1c01926

Reference yield: 53.0%

carbon disulfide (75-15-0,12122-00-8) + 4-(3-methylbutoxy)aniline (5198-05-0) → isoxyl (910-86-1)

Guidance literature:

With sulfur; In ethanol;

DOI:10.1016/j.bmcl.2006.06.095

upstream raw materials:

4-(3-methylbutoxy)aniline

carbon disulfide

4-nitro-phenol

thiophosgene

Downstream raw materials:

1-isothiocyanato-4-(3-methyl-butoxy)-benzene

4-(3-methylbutoxy)aniline

[6-(3-methyl-butoxy)-benzothiazol-2-yl]-[4-(3-methyl-butoxy)-phenyl]-amine