1,3-Diallyl-2-thiourea

Base Information

• Chemical Name: 1,3-Diallyl-2-thiourea
• CAS No.: 6601-20-3
• Molecular Formula: C7H12 N2 S
• Molecular Weight: 156.252
• Hs Code.: 2930909090
• European Community (EC) Number: 654-439-3
• NSC Number: 49252
• DSSTox Substance ID: DTXSID0064416
• Nikkaji Number: J48.901H
• ChEMBL ID: CHEMBL1477345
• Mol file: 6601-20-3.mol

Synonyms:1,3-Diallyl-2-thiourea;6601-20-3;1,3-Diallylthiourea;N,N'-Diallylthiourea;Diallylthiourea;Bisallylthiocarbamide;N,N-Diallylthiourea;1,3-bis(prop-2-enyl)thiourea;N,N'-Bis-allylthiourea;Thiourea, N,N'-di-2-propenyl-;NN'-Diallylthiourea;Urea, 1,3-diallyl-2-thio-;Urea, 2-thio-1,1,3-triallyl-;NSC 49252;Thiourea, N,N'-di-2-propen-1-yl-;MLS000736652;NSC49252;1,3-diallyl-thiourea;Urea,1,3-triallyl-;N,N'-diallylisothiourea;N,N'-bis(allyl)thiourea;Urea,3-diallyl-2-thio-;Bis(allylamino)thiocarbonyl;1,3-Triallyl-2-thiourea;2-Thio-1,3-triallylurea;Thiourea,N'-di-2-propenyl-;SCHEMBL325076;WLN: 1U2MYUS&M2U1;CHEMBL1477345;DTXSID0064416;1,3-diprop-2-en-1-ylthiourea;HMS2269D11;MFCD00014945;NSC-49252;STK370052;AKOS003716603;NCGC00246820-01;SMR000528232;CS-0331454;FT-0629379

Chemical Property of 1,3-Diallyl-2-thiourea

Chemical Property:

• Vapor Pressure: 0.199mmHg at 25°C
• Melting Point: 48-50°C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 209.8°C at 760 mmHg
• PKA: 13.77±0.70(Predicted)
• Flash Point: 80.7°C
• PSA: 56.15000
• Density: 0.995g/cm³
• LogP: 1.60430
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 156.07211956
• Heavy Atom Count: 10
• Complexity: 118

Purity/Quality:

99% ^*data from raw suppliers

1,3-DIALLYL-2-THIOUREA Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Thiourea Compounds
• Canonical SMILES: C=CCNC(=S)NCC=C

Technology Process of 1,3-Diallyl-2-thiourea

There total 5 articles about 1,3-Diallyl-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:

N-allyl isothiocyanate (57-06-7,58391-87-0) → diallyl disulphide (2179-57-9) + diallyl sulphide (592-88-1) + allyl thiocyanate (764-49-8) + diallyl trisulfide (2050-87-5) + N,N'-diallylthiourea (6601-20-3) + 3H-1,2-dithiole

Guidance literature:

In water; at 100 ℃; for 1h; thermal degradation; var. pH;

DOI:10.1021/jf970488w

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + N-allyl-N'-(4,4'-bis-dimethylamino-benzhydrylidene)-thiourea (25642-42-6) → N,N'-diallylthiourea (6601-20-3) + thiomichlersketone (1226-46-6) + N-allyl isothiocyanate (57-06-7,58391-87-0)

Guidance literature:

at 110 - 120 ℃;

Reference yield:

L-cystine (56-89-3) → N,N'-diallylthiourea (6601-20-3) + 2-allylamino-2-thiazoline-4-carboxylic acid + 3(3H)-allyl-5,6-dihydro-5-amino-2(2H)-thioxo-1,3-thiazin-4-one + 2-amino-(2)-thiazoline-4-carboxylic acid (2150-55-2)

Guidance literature:

With N-allyl isothiocyanate; In water; at 80 ℃; Yield given. Yields of byproduct given;

upstream raw materials:

N,N'-bis-(4-dimethylamino-phenyl)-thiourea

N-allyl isothiocyanate

L-cystine

carbon disulfide

Downstream raw materials:

3-Allyl-2-allylimino-4-(4-chloro-3-cyclohexylaminocarbonylsulfamoyl-phenyl)-1,3-thiazolidine-4-ol-hydrobromide

3-allyl-2-allylimino-4-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-ol-hydrochloride

4-(3-Acetylsulfamoyl-4-chloro-phenyl)-3-allyl-2-allylimino-1,3-thiazolidine-4-ol-hydrobromide

N-allyl isothiocyanate

Refernces

• 1、 Kawakishi, Shunro,Goto, Tamami,Namiki, Mitsuo. "Oxidative Scission of the Disulfide Bond of Cystine and Polypeptides by the Action of Allyl Isothiocyanate". . p. 2071 - 2076. Retrieved 2007/10/02.