Prestwick3_001071

Synopsis, Chemistry

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Also known as: Imidurea, 39236-46-9, 1,1'-methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea), Germall 115, Imidurea [nf], 1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea

Molecular Formula

C₁₁H₁₆N₈O₈

Molecular Weight

388.29 g/mol

InChI Key

ZCTXEAQXZGPWFG-UHFFFAOYSA-N

FDA UNII

M629807ATL

Imidurea is an antimicrobial preservative used in cosmetics. It acts as a formaldehyde releaser.

Imidurea is a Standardized Chemical Allergen. The physiologic effect of imidurea is by means of Increased Histamine Release, and Cell-mediated Immunity.

1 2D Structure

Prestwick3_001071

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea

2.1.2 InChI

InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)

2.1.3 InChI Key

ZCTXEAQXZGPWFG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO

2.2 Other Identifiers

2.2.1 UNII

M629807ATL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Germall 115

2. Imidazolidinyl Urea, Monosodium Salt

3. Imidazolidinylurea

2.3.2 Depositor-Supplied Synonyms

1. Imidurea

2. 39236-46-9

3. 1,1'-methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)

4. Germall 115

5. Imidurea [nf]

6. 1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea

7. Methanebis(n,n'-(5-ureido-2,4-diketotetrahydroimidazole)-n,n-dimethylol)

8. Mls002154142

9. Chebi:51805

10. M629807atl

11. Imidurea (nf)

12. Ncgc00164388-01

13. Smr001233448

14. N',n'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}

15. N,n''-methylenebis(n'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)

16. Dsstox_cid_20151

17. Dsstox_rid_79449

18. Dsstox_gsid_40151

19. Imidazolinidyl Urea

20. Einecs 254-372-6

21. Unii-m629807atl

22. N,n''-methylenebis(n'-(1-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)

23. Cas-39236-46-9

24. Mfcd00221482

25. Imidurea [ii]

26. Imidurea [mi]

27. Imidurea [vandf]

28. Prestwick0_001071

29. Prestwick1_001071

30. Prestwick2_001071

31. Prestwick3_001071

32. Imidurea [mart.]

33. Imidurea [usp-rs]

34. 1,1'-methylenebis(3-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)

35. Ec 254-372-6

36. Urea, N,n''-methylenebis(n'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-

37. Schembl34461

38. Bspbio_001082

39. Cid_38258

40. Chembl65433

41. Spbio_002991

42. Bpbio1_001192

43. Dtxsid2040151

44. Bdbm66981

45. Hms1571g04

46. Hms2098g04

47. Hms2230o16

48. Hms3369e04

49. Hms3715g04

50. Imidazolidinyl Urea [inci]

51. Imidazolidinyl Urea [vandf]

52. Hy-b1158

53. Tox21_112112

54. Tox21_302325

55. S5212

56. Akos015895558

57. N,n''-methylenebis(n'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidin- Yl)urea

58. N,n''-methylenebis(n'-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)

59. N,n'-methylenebis(n'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)

60. N,n'-methylenebis[n'-(3-hydroxymethyl-2,5-dioxo-4-imidazolidinyl)urea]

61. N,n'-methylenebis[n'-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-urea

62. Urea, N,n''-methylenebis(n'-(1-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-

63. Ccg-221071

64. Cs-4609

65. Db14075

66. S10971

67. Urea, N,n''-methylenebis(n'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidin- Yl)-

68. Ncgc00179313-01

69. Ncgc00179313-03

70. Ncgc00179313-05

71. Ncgc00255574-01

72. 1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]c

73. As-15260

74. Ab00514030

75. Ft-0658132

76. I0665

77. D04513

78. Sr-01000841816

79. Q2737856

80. Sr-01000841816-2

81. Imidurea, United States Pharmacopeia (usp) Reference Standard

82. Imidurea, Pharmaceutical Secondary Standard; Certified Reference Material

83. N,n"-methylenebis[n"-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]urea]

84. N,n-methylenebis N'-1-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl Urea

85. 1,1'-methylenebis(3-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea

86. 1-(2,5-diketo-3-methylol-imidazolidin-4-yl)-3-[[(2,5-diketo-3-methylol-imidazolidin-4-yl)carbamoylamino]methyl]urea

87. 1-[3-(hydroxymethyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]carbamoylamino]methyl]urea

88. 1-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-3-[[[[[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]amino]-oxomethyl]amino]methyl]urea

89. 1-[3-(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]carbamoylamino]methyl]urea

90. 3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆N₈O₈
Molecular Weight	388.29 g/mol
XLogP3	-3.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	388.10910950 g/mol
Monoisotopic Mass	388.10910950 g/mol
Topological Polar Surface Area	222 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	627
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1