Necrostatin 1

Synopsis, Chemistry

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Also known as: Necrostatin-1, 4311-88-0, Mth-dl-tryptophan, Necrostatin 1, Nec-1, 5-((1h-indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one

Molecular Formula

C₁₃H₁₃N₃OS

Molecular Weight

259.33 g/mol

InChI Key

TXUWMXQFNYDOEZ-UHFFFAOYSA-N

1 2D Structure

Necrostatin-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

2.1.2 InChI

InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)

2.1.3 InChI Key

TXUWMXQFNYDOEZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Nec-1 Compound

2. Necrostatin-1

2.2.2 Depositor-Supplied Synonyms

1. Necrostatin-1

2. 4311-88-0

3. Mth-dl-tryptophan

4. Necrostatin 1

5. Nec-1

6. 5-((1h-indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one

7. Mth-trp

8. Methyl-thiohydantoin-tryptophan

9. 5-(1h-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

10. Necrostatin-1 Inactive Control

11. 4-imidazolidinone, 5-(1h-indol-3-ylmethyl)-3-methyl-2-thioxo-

12. Methylthiohydantoin-dl-tryptophan;mth-dl-tryptophan

13. Iflab-bb F0911-6127

14. 5-(1h-indol-3-ylmethyl)-3-methyl-2-thioxoimidazolidin-4-one

15. Necrostatin

16. Cid2828334

17. Oprea1_645908

18. Cbdive_006695

19. Mls006011643

20. Schembl856922

21. Chembl195008

22. Gtpl9750

23. Methylthiohydantoin-dl-tryptophan

24. Bdbm36371

25. Chebi:91658

26. Dtxsid40385186

27. Hms3229h21

28. Hms3268n04

29. Hms3413g04

30. Hms3653j04

31. Hms3673k15

32. Hms3677g04

33. Bcp06760

34. Ex-a2108

35. Necrostatin-1, >=98% (hplc)

36. S8037

37. Stl452869

38. Stl511330

39. Akos001662677

40. Akos016050497

41. Akos023092523

42. Ccg-265032

43. Cs-1666

44. Ncgc00092372-01

45. Ncgc00092372-02

46. Ncgc00092372-03

47. Ncgc00092372-15

48. Ac-32084

49. As-10165

50. Hy-15760

51. Smr001375661

52. Db-051029

53. Ft-0635218

54. N1174

55. Sw219795-1

56. Ec-000.2418

57. Ab00073999-01

58. A826160

59. Brd-a36318220-001-01-3

60. Q27163481

61. Hydantoin, 5-(indol-3-ylmethyl)-3-methyl-2-thio- (7ci,8ci)

62. 5-(1h-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone

63. 4-imidazolidinone, 5-(1h-indol-3-ylmethyl)-3-methyl-2-thioxo- (9ci)

64. 5-(1h-indol-3-ylmethyl)-3-methyl-2-thioxo-4-imidazolidinone, Nec-1

65. 5-(1h-indol-3-ylmethyl)-3-methyl-2-sulfanyl-3,5-dihydro-4h-imidazol-4-one

66. 5-(1h-indol-3-ylmethyl)-3-methyl-2-thioxo-imidazolidin-4-one;necrostatin 1

2.3 Create Date

2005-05-21

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃N₃OS
Molecular Weight	259.33 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	259.07793322 g/mol
Monoisotopic Mass	259.07793322 g/mol
Topological Polar Surface Area	80.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	373
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1