N-(2-methylphenyl)(methylsulfanyl)carbothioamide

Base Information

• Chemical Name: N-(2-methylphenyl)(methylsulfanyl)carbothioamide
• CAS No.: 17425-17-1
• Molecular Formula: C9H11 N S2
• Molecular Weight: 197.325
• DSSTox Substance ID: DTXSID40408905
• Nikkaji Number: J340.361K
• NSC Number: 35823
• Mol file: 17425-17-1.mol

Synonyms:17425-17-1;N-(2-methylphenyl)(methylsulfanyl)carbothioamide;NSC35823;SBB042893;SCHEMBL24520449;DTXSID40408905;NSC-35823;AKOS000269330;AKOS016035024

Chemical Property of N-(2-methylphenyl)(methylsulfanyl)carbothioamide

Chemical Property:

• Vapor Pressure: 0.0024mmHg at 25°C
• Boiling Point: 288°Cat760mmHg
• Flash Point: 128°C
• Density: 1.228g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 197.03329170
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1NC(=S)SC

Technology Process of N-(2-methylphenyl)(methylsulfanyl)carbothioamide

There total 12 articles about N-(2-methylphenyl)(methylsulfanyl)carbothioamide 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: 69.0%

carbon disulfide (75-15-0,12122-00-8) + o-toluidine (95-53-4) → N-(2-methylphenyl)-methyl dithiocarbamic acid (17425-17-1)

Guidance literature:

carbon disulfide; o-toluidine; In ethanol; water; for 2h; Cooling with ice; Green chemistry;

methyl halide; In ethanol; water; at 20 ℃; Cooling with ice; Green chemistry;

DOI:10.1007/s11164-017-3167-1

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + dimethyl sulfate (77-78-1) + o-toluidine (95-53-4) → N-(2-methylphenyl)-methyl dithiocarbamic acid (17425-17-1)

Guidance literature:

carbon disulfide; o-toluidine; With sodium hydroxide; In dimethyl sulfoxide; for 0.5h;

dimethyl sulfate; With sodium hydroxide; In dimethyl sulfoxide; for 2h; Further stages.; cooling;

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + o-toluidine (95-53-4) + methyl iodide (74-88-4) → N-(2-methylphenyl)-methyl dithiocarbamic acid (17425-17-1)

Guidance literature:

With sodium hydroxide; Yield given. Multistep reaction; 1.) DMSO, 30 min, room temp., 2.) 2h;

DOI:10.1055/s-1981-29657

upstream raw materials:

carbon disulfide

S-methyl-N,N'-di-o-tolyl-isothiourea

o-toluidine

methyl iodide

Downstream raw materials:

3,3'-Bis(2-methylphenyl)-4,4'-dioxo-2,2'-dithioxo-1,1',2,2',3,3',4,4'-octahydro-6,6'-biquinazoline

3,3'-Bis(2-methylphenyl)-2,2',4,4'-tetraoxo-1,1',2,2',3,3',4,4'-octahydro-6,6'-biquinazoline

3-(2-methylphenyl)quinazoline-2,4(1H,3H)-dione

2-(2-tolylamino)-4H-benzo[d][1,3]oxazin-4-one