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2D Structure
Also known as: 77168-63-9, 4-(pyridin-4-yl)thiazole-2-thiol, 4-pyridin-4-yl-3h-1,3-thiazole-2-thione, 4-(4-pyridyl)-1,3-thiazole-2-thiol, 2(3h)-thiazolethione, 4-(4-pyridinyl)-, 4-(pyridin-4-yl)thiazole-2(3h)-thione
Molecular Formula
C8H6N2S2
Molecular Weight
194.3  g/mol
InChI Key
LEQNUYXXLYRUNY-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-pyridin-4-yl-3H-1,3-thiazole-2-thione
2.1.2 InChI
InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)
2.1.3 InChI Key
LEQNUYXXLYRUNY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CN=CC=C1C2=CSC(=S)N2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 77168-63-9

2. 4-(pyridin-4-yl)thiazole-2-thiol

3. 4-pyridin-4-yl-3h-1,3-thiazole-2-thione

4. 4-(4-pyridyl)-1,3-thiazole-2-thiol

5. 2(3h)-thiazolethione, 4-(4-pyridinyl)-

6. 4-(pyridin-4-yl)thiazole-2(3h)-thione

7. 4-(4-pyridyl)thiazole-2(3h)-thione

8. 4-(4-pyridyl)-3h-thiazole-2-thione

9. Ec 616-441-2

10. 4-(pyridin-4-yl)-1,3-thiazole-2(3h)-thione

11. Schembl1810828

12. Chembl4085253

13. Dtxsid90625403

14. 4-pyridin-4-yl-thiazole-2-thiol

15. Bcp28572

16. Mfcd11506654

17. Mfcd22683159

18. Zinc35572073

19. Akos006324603

20. 2(3h)-thiazolethione, 4-(4-pyridinyl)

21. Ac-27014

22. Ds-11885

23. Sy034854

24. Db-027016

25. Am20061498

26. Cs-0096878

27. Ft-0654915

28. 168p639

29. A838990

30. Q-100823

31. 4-(4-pyridyl)-3h-thiazole-2-thione;4-(pyridin-4-yl)thiazole-2-thiol

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 194.3 g/mol
Molecular Formula C8H6N2S2
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass193.99724055 g/mol
Monoisotopic Mass193.99724055 g/mol
Topological Polar Surface Area82.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1