CAS 105-55-5

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Also known as: 1,3-diethyl-2-thiourea, 105-55-5, 1,3-diethylthiourea, Pennzone e, Thiourea, n,n'-diethyl-, Thiate h

Molecular Formula

C₅H₁₂N₂S

Molecular Weight

132.23 g/mol

InChI Key

FLVIGYVXZHLUHP-UHFFFAOYSA-N

FDA UNII

J2RDK7O9MZ

1 2D Structure

CAS 105-55-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-diethylthiourea

2.1.2 InChI

InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

2.1.3 InChI Key

FLVIGYVXZHLUHP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNC(=S)NCC

2.2 Other Identifiers

2.2.1 UNII

J2RDK7O9MZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1,3-diethyl-2-thiourea

2. 105-55-5

3. 1,3-diethylthiourea

4. Pennzone E

5. Thiourea, N,n'-diethyl-

6. Thiate H

7. N,n'-diethylthiocarbamide

8. Urea, 1,3-diethyl-2-thio-

9. Usaf Ek-1803

10. N,n-diethyl-2-thiourea

11. Nci-c03816

12. U 15030

13. Nsc 3507

14. J2rdk7o9mz

15. Chebi:82448

16. Nsc-3507

17. Dsstox_cid_466

18. Dsstox_rid_75609

19. Dsstox_gsid_20466

20. Cas-105-55-5

21. Ccris 243

22. Hsdb 4106

23. N,n/'-diethylthiourea

24. Einecs 203-308-5

25. Unii-j2rdk7o9mz

26. N,n'-diethyl-2-thiourea

27. Brn 0773905

28. N,n'-diethylthiourea (sym)

29. Ai3-14636

30. Mfcd00004925

31. Detu

32. Thiourea,n'-diethyl-

33. 1,3-diethyl-thiourea

34. 1,3-diethylthio Urea

35. N, N'-diethylthiourea

36. N,n\'-diethylthiourea

37. Diethylthiourea (related)

38. Urea,3-diethyl-2-thio-

39. Ec 203-308-5

40. Schembl80644

41. Mls002415751

42. N,n'-diethylthiourea, 98%

43. Wln: Suym1 & M1

44. Diethyl-2-thiourea (related)

45. Chembl1611590

46. Dtxsid8020466

47. Schembl11837352

48. Nsc3507

49. Hms3073i07

50. Zinc3875742

51. N,n'-diethylthiourea [iarc]

52. Tox21_201476

53. Tox21_302956

54. Stk370054

55. Akos000119994

56. Ncgc00090911-01

57. Ncgc00090911-02

58. Ncgc00256443-01

59. Ncgc00259027-01

60. Ls-13089

61. Smr001252205

62. Cs-0076442

63. D0530

64. Ft-0629489

65. C19400

66. E76660

67. A906104

68. J-001446

69. Q26840940

70. F1995-0261

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₂N₂S
Molecular Weight	132.23 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	132.07211956 g/mol
Monoisotopic Mass	132.07211956 g/mol
Topological Polar Surface Area	56.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	64.8
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

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