Thiophene-2-carbothioamide

Base Information

• Chemical Name: Thiophene-2-carbothioamide
• CAS No.: 20300-02-1
• Molecular Formula: C5H5NS2
• Molecular Weight: 143.233
• Hs Code.: 2934999090
• European Community (EC) Number: 641-315-9
• DSSTox Substance ID: DTXSID50353210
• Nikkaji Number: J526.384K
• Wikidata: Q72508629
• ChEMBL ID: CHEMBL2441348
• Mol file: 20300-02-1.mol

Synonyms:thiophene-2-carbothioamide;20300-02-1;thiophene-2-thiocarboxamide;2-Thiophenecarbothioamide;Thiophen-2-carbothioamide;thiophene-2-thioamide;Thiophene-2-carbothioic acid amide;MFCD00052890;2-Thienylthioamide;2-thiophenethiocarboxamide;2-Thiophenecarbothioamide #;(thien-2-yl)thiocarboxamide;SCHEMBL468077;CHEMBL2441348;DTXSID50353210;thiophen-2-carbothioic acid amide;HMS1768N15;STR07266;AKOS000206452;PS-4649;SB66989;Thiophene-2-carbothioamide, AldrichCPR;CS-0132129;FT-0689448;T3604;EN300-07295;A814417;J-013197;Z56951809;SMV

Chemical Property of Thiophene-2-carbothioamide

Chemical Property:

• Vapor Pressure: 0.0129mmHg at 25°C
• Melting Point: 106 °C
• Refractive Index: 1.701
• Boiling Point: 259.5 °C at 760 mmHg
• PKA: 12.56±0.29(Predicted)
• Flash Point: 110.7 °C
• PSA: 86.35000
• Density: 1.357 g/cm³
• LogP: 2.08260
• Storage Temp.: 2-8°C(protect from light)
• Water Solubility.: Insoluble in water.
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.98634151
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

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

Thiophene-2-thiocarboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 25-43
• Safety Statements: 22-36/37/39-45-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C(=S)N
• Recent ClinicalTrials: Switching Regimen in Treating Cirrhotic HCV GT1b Subjects
• Recent EU Clinical Trials: A Phase 2b, Multicenter, Randomized, Open-label Study to investigate the Efficacy, Safety and Pharmacokinetics of Different Treatment Regimens of AL-335, Odalasvir, and Simeprevir in Treatment-na?ve and Treatmentexperienced Subjects With Chronic Hepatitis C Virus Genotype 1, 2, 4, 5 and 6 Infection Without Cirrhosis.
• Uses: Thiophene-2-thiocarboxamide is used as a pharmaceutical intermediate.

Technology Process of Thiophene-2-carbothioamide

There total 5 articles about Thiophene-2-carbothioamide 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: 90.0%

thiophene-2-carbonitrile (1003-31-2) → thiophene-2-carbothioamide (20300-02-1)

Guidance literature:

With sodium hydrogensulfide; magnesium chloride; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

DOI:10.1081/SCC-200050393

Reference yield: 88.0%

2-thiophenylcarboxamide (5813-89-8) → thiophene-2-carbothioamide (20300-02-1)

Guidance literature:

With Lawessons reagent; In 1,2-dimethoxyethane; at 20 ℃; for 12h; Inert atmosphere;

Reference yield: 75.0%

thiophene (188290-36-0,8014-23-1,25233-34-5) + potassium thioacyanate (333-20-0) → thiophene-2-carbothioamide (20300-02-1)

Guidance literature:

With methanesulfonic acid; at 30 ℃; for 5.5h;

DOI:10.1016/S0960-894X(02)00398-0

upstream raw materials:

thiophene-2-carbonitrile

thiophene

potassium thioacyanate

(Z)-thiophene-2-carbaldehyde oxime

Downstream raw materials:

4-(chloromethyl)-2-(thiophen-2-yl)-1,3-thiazole

4,5-Bis-(4-methoxy-phenyl)-2-thiophen-2-yl-thiazole

2-methyl-1-thiophen-2-yl-propan-1-one

4,4,5,5-Tetramethyl-3-thiophen-2-yl-4,5-dihydro-isothiazole

Refernces

• 1、 Rashid,Singh, Dharmendra,Sanjayan, Gangadhar J.. "An efficient and convenient route for the synthesis of thiophene-2-carboxamidines as potential inhibitors of nitric oxide synthase (NOS)". . . Retrieved 2019.
• 2、 Bahadorikhalili, Saeed,Ansari, Samira,Hamedifar, Haleh,Ma'mani, Leila,Babaei, Mohsen,Eqra, Rahim,Mahdavi, Mohammad. "Mo (CO)6-assisted Pd-supported magnetic graphene oxide-catalyzed carbonylation-cyclization as an efficient way for the synthesis of 4(3H)-quinazolinones". . . Retrieved 2019/02/14.