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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 623-76-7, N,n'-diethylurea, Sym-diethylurea, Urea, n,n'-diethyl-, Urea, 1,3-diethyl-, Urea, n,n'-diethyl (9ci)

Molecular Formula

C₅H₁₂N₂O

Molecular Weight

116.16 g/mol

InChI Key

ZWAVGZYKJNOTPX-UHFFFAOYSA-N

FDA UNII

1JWC8EN6FM

1 2D Structure

1,3-Diethylurea

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-diethylurea

2.1.2 InChI

InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

2.1.3 InChI Key

ZWAVGZYKJNOTPX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNC(=O)NCC

2.2 Other Identifiers

2.2.1 UNII

1JWC8EN6FM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 623-76-7

2. N,n'-diethylurea

3. Sym-diethylurea

4. Urea, N,n'-diethyl-

5. Urea, 1,3-diethyl-

6. Urea, N,n'-diethyl (9ci)

7. Sym-n,n'-diethylurea

8. Mfcd00009028

9. 1jwc8en6fm

10. Nsc-429

11. Urea, N,n'-diethyl

12. Nsc 429

13. Einecs 210-811-3

14. Brn 1744741

15. Nsc429

16. Urea,3-diethyl-

17. Urea,n'-diethyl-

18. 1,3-diethyl-urea

19. 1,3-diethyl Urea

20. Diethylurea Symmetrical

21. Unii-1jwc8en6fm

22. 1,3-diethylurea, 97%

23. Schembl320068

24. Dtxsid90211365

25. Zinc157441

26. Amy25735

27. Stk369707

28. Akos000313642

29. Cs-w013607

30. As-11967

31. Bp-30076

32. Sy001914

33. Db-054147

34. D0534

35. Ft-0606660

36. F11262

37. A833747

38. W-105001

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₂N₂O
Molecular Weight	116.16 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	116.094963011 g/mol
Monoisotopic Mass	116.094963011 g/mol
Topological Polar Surface Area	41.1 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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1,3-Diethylurea

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