Allylthiourea

Base Information

• Chemical Name: Allylthiourea
• CAS No.: 109-57-9
• Molecular Formula: C4H8N2S
• Molecular Weight: 116.187
• Hs Code.: 29309070
• European Community (EC) Number: 203-683-5
• NSC Number: 760355,1915
• UN Number: 2811
• UNII: 706IDJ14B7
• DSSTox Substance ID: DTXSID3024449
• Nikkaji Number: J2.432E
• Wikidata: Q2649520
• NCI Thesaurus Code: C80237
• ChEMBL ID: CHEMBL1451910
• Mol file: 109-57-9.mol

Synonyms:allylthiourea;thiosinamine

Chemical Property of Allylthiourea

Chemical Property:

• Appearance/Colour: white crystals or powder
• Melting Point: 70-72 °C(lit.)
• Refractive Index: 1.539
• Boiling Point: 191.295 °C at 760 mmHg
• PKA: 14.57±0.70(Predicted)
• Flash Point: 69.493 °C
• PSA: 70.14000
• Density: 1.084 g/cm³
• LogP: 1.09680
• Storage Temp.: Store below +30°C.
• Solubility.: H2O: soluble30 parts
• Water Solubility.: 67 g/L (20 ºC)
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 116.04081944
• Heavy Atom Count: 7
• Complexity: 79.8
• Transport DOT Label: Poison

Purity/Quality:

99.0%Min ^*data from raw suppliers

N-Allylthiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCNC(=S)N
• Uses: chelating agent N-Allylthiourea is a nitrification inhibitor used in the study on the transformation of diclofenac, naproxen and bisoprolol under aerobic and anaerobic conditions. It is also used in medicine to minimize scar tissue in order to fight against a type of dermatitis. Further, it inhibits the growth of transplanted tumors in mice. It acts as a chelating agent. In addition, it is used in cosmetics, preservative and in organic synthesis.

Technology Process of Allylthiourea

There total 22 articles about Allylthiourea 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: 98.0%

1-allyl-6-hydroxy-4,4,6-trimethyl-tetrahydro-pyrimidine-2-thione (74628-50-5) → Allylthiourea (109-57-9)

Guidance literature:

at 150 - 160 ℃; for 8h;

Reference yield: 97.0%

N-(allylcarbamothioyl)benzamide (139461-38-4) → Allylthiourea (109-57-9)

Guidance literature:

With hydrazine; at 25 ℃; for 0.166667h;

DOI:10.1016/j.tetlet.2005.06.135

Reference yield: 94.2%

N-allyl isothiocyanate (57-06-7,58391-87-0) → Allylthiourea (109-57-9)

Guidance literature:

With ammonium hydroxide; In ethanol; for 1.5h;

DOI:10.1080/00958972.2017.1286012

upstream raw materials:

tartrazine

N-allyl isothiocyanate

1-allyl-4,4,6-trimethyl-1,4-dihydropyrimidine

1-allyl-6-hydroxy-4,4,6-trimethyl-tetrahydro-pyrimidine-2-thione

Downstream raw materials:

N,N-diphenylurea

N-allyl isothiocyanate

2-thioxo-3H-1,3-benzothiazole

allyl-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-amine

Refernces

• 1、 Olken, Norman M.,Marletta, Michael A.. "NG-Allyl- and NG-Cyclopropyl-L-arginine: Two Novel Inhibitors of Macrophage Nitric Oxide Synthase". . p. 1137 - 1144. Retrieved 1992.
• 2、 Kut, Mykola,Fizer, Maksym,Onysko, Mikhajlo,Lendel, Vasil. "Reactions of N-alkenyl Thioureas with p-alkoxyphenyltellurium Trichlorides". . p. 2284 - 2290. Retrieved 2018/09/06.