4-Isopropylbenzenecarbothioamide

Base Information

• Chemical Name: 4-Isopropylbenzenecarbothioamide
• CAS No.: 53515-20-1
• Molecular Formula: C10H13NS
• Molecular Weight: 179.286
• Hs Code.: 2930909090
• European Community (EC) Number: 838-083-8
• DSSTox Substance ID: DTXSID10366467
• Wikidata: Q27183624
• ChEMBL ID: CHEMBL1319606
• Mol file: 53515-20-1.mol

Synonyms:4-isopropylbenzenecarbothioamide;53515-20-1;4-Isopropylbenzothioamide;4-propan-2-ylbenzenecarbothioamide;4-(propan-2-yl)benzene-1-carbothioamide;4-isopropyl-thiobenzamide;MLS001004559;SCHEMBL1505191;CHEMBL1319606;DTXSID10366467;CHEBI:105839;SDNLXXUGUAWDAT-UHFFFAOYSA-N;HMS2701I14;MFCD05264094;AKOS002669705;BD-0724;SMR000348179;1H-Indazole-3-carboxylic acid, 4-fluoro-;CS-0221471;FT-0680779;EN300-09201;J-515602;Q27183624;Z55993078

Chemical Property of 4-Isopropylbenzenecarbothioamide

Chemical Property:

• Vapor Pressure: 0.00489mmHg at 25°C
• Melting Point: 150-152°
• Boiling Point: 276.1°Cat760mmHg
• Flash Point: 120.8°C
• PSA: 58.11000
• Density: 1.079g/cm³
• LogP: 3.14450
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 179.07687059
• Heavy Atom Count: 12
• Complexity: 157

Purity/Quality:

97% ^*data from raw suppliers

4-isopropylbenzenecarbothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)C(=S)N

Technology Process of 4-Isopropylbenzenecarbothioamide

There total 2 articles about 4-Isopropylbenzenecarbothioamide 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%

p-Cyanocumen (13816-33-6) → 4-isopropyl-thiobenzamide (53515-20-1)

Guidance literature:

p-Cyanocumen; With hydrogenchloride; In N,N-dimethyl-formamide; for 0.333333h;

With thioacetamide; In N,N-dimethyl-formamide; at 100 ℃; for 23h;

Reference yield:

→ 4-isopropyl-thiobenzamide (53515-20-1)

Guidance literature:

4-Isopropylbenzol, Ethoxycarbonyl-isothiocyanat, AlCl3;

DOI:10.1021/jo00868a013

Reference yield: 84.0%

1-adamanthanol (768-95-6) + 4-isopropyl-thiobenzamide (53515-20-1) → C20H26OS (1264748-34-6)

Guidance literature:

With toluene-4-sulfonic acid; at 100 ℃; for 1h; neat (no solvent);

DOI:10.1055/s-0030-1259028

upstream raw materials:

p-Cyanocumen

Downstream raw materials:

4-isopropylbenzylamine

[2-(4-isopropyl-phenyl)-4-phenyl-thiazol-5-yl]-acetic acid

2-(4-isopropyl-phenyl)-4,5-dihydro-1H-imidazole

4-methyl-2-[4-(1-methylethyl)phenyl]-1,3-thiazole-5-carboxylic acid