4-(3-Picolyl)-3-thiosemicarbazide

Base Information

• Chemical Name: 4-(3-Picolyl)-3-thiosemicarbazide
• CAS No.: 76609-47-7
• Molecular Formula: C₇H₁₀N₄S
• Molecular Weight: 182.249
• Hs Code.: 2933990090
• European Community (EC) Number: 673-681-0
• DSSTox Substance ID: DTXSID80350297
• Wikidata: Q82126159
• ChEMBL ID: CHEMBL1326324
• Mol file: 76609-47-7.mol

Synonyms:4-(3-Picolyl)-3-thiosemicarbazide;76609-47-7;N-(pyridin-3-ylmethyl)hydrazinecarbothioamide;1-amino-3-(pyridin-3-ylmethyl)thiourea;3-amino-1-[(pyridin-3-yl)methyl]thiourea;MLS000374960;SCHEMBL5180116;CHEMBL1326324;DTXSID80350297;APBGERKKEPNJPX-UHFFFAOYSA-N;HMS2554E14;BDA60947;MFCD00060531;1-amino-3-(3-pyridylmethyl)thiourea;AKOS000116692;1-amino-3-(3-pyridinylmethyl)thiourea;MS-2018;SB86041;SMR000254314;CS-0212981;FT-0682125;EN300-03813;4-(3-picolyl)-3-thiosemicarbazide, AldrichCPR;A838764;Z56887673

Chemical Property of 4-(3-Picolyl)-3-thiosemicarbazide

Chemical Property:

• Vapor Pressure: 3.29E-05mmHg at 25°C
• Melting Point: 171 °C
• Refractive Index: 1.653
• Boiling Point: 354.7 °C at 760 mmHg
• Flash Point: 168.3 °C
• PSA: 95.06000
• Density: 1.285 g/cm³
• LogP: 1.40150
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 182.06261751
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

4-(3-Picolyl)-3-thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)CNC(=S)NN

Technology Process of 4-(3-Picolyl)-3-thiosemicarbazide

There total 2 articles about 4-(3-Picolyl)-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:

3-(isothiocyanatomethyl)pyridine (36810-90-9) → N-(pyridin-3-ylmethyl)hydrazinecarbothioamide (76609-47-7)

Guidance literature:

With hydrazine; In ethanol; Yield given;

Reference yield:

C7H7N2S2(1-)*Na(1+) → N-(pyridin-3-ylmethyl)hydrazinecarbothioamide (76609-47-7)

Guidance literature:

Multi-step reaction with 2 steps

1: NaClO₂ / H₂O / 0.25 h / Heating

2: hydrazine / ethanol

With sodium chlorite; hydrazine; In ethanol; water;

Reference yield:

N-(pyridin-3-ylmethyl)hydrazinecarbothioamide (76609-47-7) → C18H20FN5OS

Guidance literature:

Multi-step reaction with 4 steps

1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dichloromethane / 12 h / 20 °C

2: sodium hydroxide / methanol; 1,4-dioxane / 3 h / 20 °C

3: potassium carbonate / tetrahydrofuran / 16 h / 40 °C

4: trifluoroacetic acid / dichloromethane / 3 h / 0 - 20 °C

With potassium carbonate; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; sodium hydroxide; In tetrahydrofuran; 1,4-dioxane; methanol; dichloromethane;

DOI:10.1128/AAC.00140-14

upstream raw materials:

3-(isothiocyanatomethyl)pyridine

Downstream raw materials:

C₂₀H₁₉N₅S

Refernces

• 1、 Rahman, M. F.. "Synthesis of 4-Substituted Thiosemicarbazones of 3-Methyl-4-phenylpyridine-2-carboxaldehyde as Antitumor Agents". . p. 828 - 830. Retrieved 2007/10/02.