1-Benzyl-3-methyl-2-thiourea

Base Information

• Chemical Name: 1-Benzyl-3-methyl-2-thiourea
• CAS No.: 2740-94-5
• Molecular Formula: C9H12N2S
• Molecular Weight: 180.274
• Hs Code.: 2930909090
• European Community (EC) Number: 220-369-3
• UNII: XX5FUH5JS5
• DSSTox Substance ID: DTXSID70181830
• Nikkaji Number: J236.678I
• Mol file: 2740-94-5.mol

Synonyms:1-Benzyl-3-methyl-2-thiourea;2740-94-5;1-benzyl-3-methylthiourea;3-Benzyl-1-methylthiourea;XX5FUH5JS5;1-benzyl-3-methyl-thiourea;1-methyl-3-(phenylmethyl)thiourea;EINECS 220-369-3;Thiourea, N-methyl-N'-(phenylmethyl)-;Thiourea,N-methyl-N'-(phenylmethyl)-;1-methyl-3-benzyl thiourea;UNII-XX5FUH5JS5;N-Benzyl-N'-methylthiourea;N-Benzyl-N'-methylthiourea #;SCHEMBL1396191;DTXSID70181830;CAA74094;MFCD00004924;AKOS003715043;N-METHYL-N'-(PHENYLMETHYL)THIOUREA;FT-0634463;A819054

Chemical Property of 1-Benzyl-3-methyl-2-thiourea

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.00351mmHg at 25°C
• Melting Point: 74 °C
• Refractive Index: 1.596
• Boiling Point: 281.7 °C at 760 mmHg
• Flash Point: 124.2 °C
• PSA: 56.15000
• Density: 1.117 g/cm³
• LogP: 2.06230
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 180.07211956
• Heavy Atom Count: 12
• Complexity: 142

Purity/Quality:

98%min ^*data from raw suppliers

1-Benzyl-3-methyl-2-thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CNC(=S)NCC1=CC=CC=C1

Technology Process of 1-Benzyl-3-methyl-2-thiourea

There total 6 articles about 1-Benzyl-3-methyl-2-thiourea 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%

Benzyl isothiocyanate (622-78-6) + methylamine (74-89-5) → 1-methyl-3-benzyl thiourea (2740-94-5)

Guidance literature:

In water; at 20 ℃;

DOI:10.1021/jacs.7b09124

Reference yield: 99.0%

methyl thioisocyanate (556-61-6) + benzylamine (100-46-9) → 1-methyl-3-benzyl thiourea (2740-94-5)

Guidance literature:

at 20 ℃;

DOI:10.1007/s12272-012-0809-0

Reference yield: 93.0%

N1,N3-dimethyl-N1-nitrosothiourea (79645-01-5) + benzylamine (100-46-9) → 1-methyl-3-benzyl thiourea (2740-94-5)

Guidance literature:

In acetonitrile; for 10.5h; Ambient temperature;

DOI:10.1016/S0040-4039(99)00093-3

upstream raw materials:

methyl thioisocyanate

benzylamine

N,N'-dimethylthioperoxydicarbamic acid

N₁,N₃-dimethyl-N₁-nitrosothiourea

Downstream raw materials:

1-benzyl-3,4,5-trimethyl-1H-imidazole-2(3H)-thione

2-[[2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-6-(1-benzyl-3,4,5-trimethyl-imidazol-3-ium-2-yl)sulfanyl-5-oxo-hexanoic acid bromide

3-benzyl-1-methyl-5-[(E)-1-phenylmethylidene]-2-thioxoimidazolidin-4-one

2-Benzylimino-4-[4-chloro-3-(1-piperidylcarbonyl-sulfamoyl)phenyl]-3-methyl-1,3-thiazolidine-4-ol-hydrobromide

Refernces

• 1、 Park, Yohan,Hong, Suckchang,Lee, Myungmo,Jung, Hyojun,Cho, Won-Jea,Kim, Eun-Jin,Son, Ho-Young,Lee, Mi-Ock,Park, Hyeung-Geun. "N-methylthioureas as new agonists of retinoic acid receptor-related orphan receptor". . p. 1393 - 1401. Retrieved 2013/01/15.
• 2、 Paesano, Nicola,Marzocco, Stefania,Vicidomini, Caterina,Saturnino, Carmela,Autore, Giuseppina,De Martino, Giovanni,Sbardella, Gianluca. "Synthesis and biological evaluation of 3-benzyl-1-methyl- and 1-methyl-3-phenyl-isothioureas as potential inhibitors of iNOS". . p. 539 - 543. Retrieved 2007/10/03.