CAS 76823-93-3

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Also known as: 76823-93-3, 2-(4-(((2-cyanoethyl)thio)methyl)thiazol-2-yl)guanidine, 2-[4-(2-cyanoethylthio)methyl]thiazolyl guanidine, 2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine, 3-[[[2-[(diaminomethylene]amino-4-thiazolyl]thio]propionitrile, 3-(2-(diaminomethyleneamino)thiazol-4-yl)methylthio)propiononitrile

Molecular Formula

C₈H₁₁N₅S₂

Molecular Weight

241.3 g/mol

InChI Key

FSKYYRZENXOYAP-UHFFFAOYSA-N

1 2D Structure

CAS 76823-93-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine

2.1.2 InChI

InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)

2.1.3 InChI Key

FSKYYRZENXOYAP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(N=C(S1)N=C(N)N)CSCCC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 76823-93-3

2. 2-(4-(((2-cyanoethyl)thio)methyl)thiazol-2-yl)guanidine

3. 2-[4-(2-cyanoethylthio)methyl]thiazolyl Guanidine

4. 2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine

5. 3-[[[2-[(diaminomethylene]amino-4-thiazolyl]thio]propionitrile

6. 3-(2-(diaminomethyleneamino)thiazol-4-yl)methylthio)propiononitrile

7. 3-(2-guanidinothiazol-4-ylmethylthio)propanitrile

8. 3-(2-guanidino-thiazol-4-yl-methylthio)-propionitrile

9. Ec 403-710-2

10. N-[4-(cyanoethylthiomethyl)-2-thiazolyl]guanidine

11. Schembl8699933

12. Dtxsid90227643

13. Zinc5019144

14. Akos015898575

15. Cs-w012790

16. Db-056141

17. Ft-0641616

18. Ft-0666381

19. 3-(2-guanidino-4-thiazolylmethylthio)propionitrile

20. 3-(2-guanidinothiazol-4-ylmethylthio)propionitrile

21. 3-(2-guanidinothiazol-4-ylmethylthio)propiouitrile

22. 823c933

23. A838848

24. 2-[4-(2-cyanoethylthiomethyl)thiazol-2-yl]guanidine

25. 2-(4-((2-cyanoethylthio)methyl)thiazol-2-yl)guanidine

26. 2-[4-(2-cyanoethylthio)methyl]thiazolyl Guanidine, 97%

27. 2-[4-[(2-cyanoethylthio)methyl]-2-thiazolyl]guanidine

28. N"-[4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]guanidine

29. N"-[4[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]-guanidine

30. N-(4-((2-cyanoethyl)thio)methyl)-2-thiazolyl)guanidine

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁N₅S₂
Molecular Weight	241.3 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	241.04558772 g/mol
Monoisotopic Mass	241.04558772 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	268
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