4-Allylthiosemicarbazide

Base Information

• Chemical Name: 4-Allylthiosemicarbazide
• CAS No.: 3766-55-0
• Molecular Formula: C4H9 N3 S
• Molecular Weight: 131.202
• Hs Code.: 29309099
• European Community (EC) Number: 223-186-7
• NSC Number: 75830
• DSSTox Substance ID: DTXSID80191081
• Nikkaji Number: J93.060A
• Mol file: 3766-55-0.mol

Synonyms:4-Allylthiosemicarbazide;3766-55-0;4-Allyl-3-thiosemicarbazide;N-Allylhydrazinecarbothioamide;Allylthiosemicarbazide;1-amino-3-prop-2-enylthiourea;N-Allylthiosemicarbazide;Hydrazinecarbothioamide, N-2-propenyl-;Allythiosemicarbazide;SEMICARBAZIDE, 4-ALLYL-3-THIO-;NSC 75830;EINECS 223-186-7;1-amino-3-(prop-2-en-1-yl)thiourea;BRN 1751645;Hydrazinecarbothioamide, N-2-propenyl- (9CI);ALLYL THIOSEMICARBAZIDE;NSC75830;4-allyl-thiosemicarbazide;WLN: ZMYUS&M2U1;SCHEMBL456759;N-Allylhydrazinecarbothioamide #;DTXSID80191081;4-(2-propenyl)-3-thiosemicarbazide;MFCD00007619;NSC-75830;STK397858;AKOS000268202;AT24991;SB86165;N-(prop-2-en-1-yl)hydrazinecarbothioamide;LS-144853;CS-0206267;FT-0617416;EN300-17012;1-THIOPHEN-2-YLMETHYL-PIPERAZINEDIHYDROCHLORIDE;Z56858230;F6660-0044

Chemical Property of 4-Allylthiosemicarbazide

Chemical Property:

• Appearance/Colour: WHITE TO LIGHT YELLOW CRYSTALLINE POWDER
• Vapor Pressure: 0.199mmHg at 25°C
• Melting Point: 93-96 °C(lit.)
• Refractive Index: 1.5800 (estimate)
• Boiling Point: 209.8°Cat760mmHg
• PKA: 10.66±0.70(Predicted)
• Flash Point: 80.7°C
• PSA: 82.17000
• Density: 1.131g/cm³
• LogP: 0.99230
• Storage Temp.: Amber Vial, -20°C Freezer, Under inert atmosphere
• Solubility.: Acetone (Slightly), DMSO (Sparingly)
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 131.05171847
• Heavy Atom Count: 8
• Complexity: 91.3

Purity/Quality:

99%, ^*data from raw suppliers

4-Allyl-3-Thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Statements: 25-36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCNC(=S)NN

Technology Process of 4-Allylthiosemicarbazide

There total 4 articles about 4-Allylthiosemicarbazide 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: 75.0%

N-allyl isothiocyanate (57-06-7,58391-87-0) → 4-allyl-3-thiosemicarbazide (3766-55-0)

Guidance literature:

With hydrazine hydrate; In ethanol;

DOI:10.1016/j.tet.2008.10.067

Reference yield:

N-allylthioformamide (54150-72-0) → 4-allyl-3-thiosemicarbazide (3766-55-0)

Guidance literature:

With hydrazine hydrate; In ethanol; at 20 ℃; for 0.5h;

DOI:10.1016/j.bioorg.2021.104985

Reference yield:

ethanol (64-17-5) + hydrazine hydrate (7803-57-8,79785-97-0) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 4-allyl-3-thiosemicarbazide (3766-55-0)

Guidance literature:

upstream raw materials:

N-allyl isothiocyanate

ethanol

hydrazine hydrate

N-allylthioformamide

Downstream raw materials:

benzaldehyde-(4-allyl thiosemicarbazone)

hydrazine-N,N'-bis-carbothioic acid allylamid-anilide

cinnamaldehyde-(4-allyl thiosemicarbazone)

allyl-(5,6-diphenyl-6H-[1,3,4]thiadiazin-2-yl)-amine

Refernces

• 1、 Fouad, Marwa A.,Lotfy, Raghda A.,Mahmoud, Walaa R.,Zaki, Mayssoune Y.. "Insight on a new indolinone derivative as an orally bioavailable lead compound against renal cell carcinoma". . . Retrieved 2021/06/15.
• 2、 Abdul Rahman, Mohd B.,Habibi, Azizollah,Khosravi, Sahar,Shahcheragh, Seyyed M.. "One-pot green synthesis of some novel n-substituted 5-amino-1,3,4-thiadiazole derivatives". supporting information. p. 517 - 522. Retrieved 2020/07/17.