4-Isopropyl-3-thiosemicarbazide

Base Information

• Chemical Name: 4-Isopropyl-3-thiosemicarbazide
• CAS No.: 13431-36-2
• Molecular Formula: C4H11N3S
• Molecular Weight: 133.217
• Hs Code.: 2930909090
• European Community (EC) Number: 665-968-4
• DSSTox Substance ID: DTXSID30365215
• Nikkaji Number: J256.586B
• Wikidata: Q82149696
• Mol file: 13431-36-2.mol

Synonyms:4-Isopropyl-3-thiosemicarbazide;13431-36-2;N-Isopropylhydrazinecarbothioamide;1-amino-3-propan-2-ylthiourea;MFCD00025144;Hydrazinecarbothioamide,N-(1-methylethyl)-;4-isopropyl-thiosemicarbazide;SCHEMBL456533;DTXSID30365215;WMFXGKCDSJXKHO-UHFFFAOYSA-N;1-azanyl-3-propan-2-yl-thiourea;3-amino-1-(propan-2-yl)thiourea;4-(2-propanyl)-3-thiosemicarbazide;AKOS000116181;SB86166;s10449;AS-54478;FT-0618850;I0418;EN300-03811;A806758;J-006514;Z56851229

Chemical Property of 4-Isopropyl-3-thiosemicarbazide

Chemical Property:

• Vapor Pressure: 0.356mmHg at 25°C
• Melting Point: 96 °C
• Refractive Index: 1.548
• Boiling Point: 198.6 °C at 760 mmHg
• Flash Point: 73.9 °C
• PSA: 82.17000
• Density: 1.098 g/cm³
• LogP: 1.21470
• Solubility.: soluble in Methanol
• XLogP3: 0
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.06736854
• Heavy Atom Count: 8
• Complexity: 81.4

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Isopropyl-3-thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC(=S)NN

Technology Process of 4-Isopropyl-3-thiosemicarbazide

There total 5 articles about 4-Isopropyl-3-thiosemicarbazide 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: 99.0%

→ 4-isopropyl-3-thiosemicarbazide (13431-36-2)

Guidance literature:

Reference yield: 95.8%

isopropyl isothiocyanate (2253-73-8) → 4-isopropyl-3-thiosemicarbazide (13431-36-2)

Guidance literature:

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

Reference yield: 63.0%

carbon disulfide (75-15-0,12122-00-8) + isopropylamine (75-31-0) → 4-isopropyl-3-thiosemicarbazide (13431-36-2)

Guidance literature:

carbon disulfide; isopropylamine; With triethylamine;

With hydrazine hydrate; In water; for 24h; Reflux;

DOI:10.1080/10426500802203053

upstream raw materials:

isopropyl isothiocyanate

N-Isopropyl-thiocarbamoylmercaptoessigsaeure

carbon disulfide

isopropylamine

Downstream raw materials:

isopropyl isothiocyanate

(S)-benzyl (1-(2-(isopropylcarbamothioyl)hydrazinyl)-3-methyl-1-oxobutan-2-yl)carbamate

C₁₄H₁₉N₃S

C₁₈H₂₉N₃O₅S

Refernces

• 1、 Daraji, Drashti G.,Rajani, Dhanji P.,Jayanthi, Sivaraman,Patel, Hitesh D.. "Design, synthesis, and biological evaluations of (E)-2-(1-[2-mercapto-4-methyl-1-phenyl-1H-imidazol-5-yl]ethylidene)hydrazinecarbothioamide derivatives as antimicrobial agents". supporting information. p. 178 - 193. Retrieved 2021/12/08.
• 2、 Darji, Drashti G.,Patel, Dhaval B.,Patel, Hitesh D.,Patel, Krupa R.,Rajani, Dhanji P.,Rajani, Smita D.. "Synthesis of novel quinoline-thiosemicarbazide hybrids and evaluation of their biological activities, molecular docking, molecular dynamics, pharmacophore model studies, and ADME-Tox properties". . . Retrieved 2020/02/13.