CAS 77168-63-9

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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

CAS 77168-63-9

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 Formula	C₈H₆N₂S₂
Molecular Weight	194.3 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	193.99724055 g/mol
Monoisotopic Mass	193.99724055 g/mol
Topological Polar Surface Area	82.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	219
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1