1,1-Diethylurea

Synopsis, Chemistry

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Also known as: 634-95-7, N,n-diethylurea, Asym-diethylurea, Diethylurea, Urea, n,n-diethyl-, Urea, 1,1-diethyl-

Molecular Formula

C₅H₁₂N₂O

Molecular Weight

116.16 g/mol

InChI Key

TUMNHQRORINJKE-UHFFFAOYSA-N

1 2D Structure

1,1-Diethylurea

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1-diethylurea

2.1.2 InChI

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

2.1.3 InChI Key

TUMNHQRORINJKE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)C(=O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Diethylurea

2.2.2 Depositor-Supplied Synonyms

1. 634-95-7

2. N,n-diethylurea

3. Asym-diethylurea

4. Diethylurea

5. Urea, N,n-diethyl-

6. Urea, 1,1-diethyl-

7. 50816-31-4

8. Einecs 211-220-3

9. Nsc 165657

10. Brn 1747730

11. Ai3-61341

12. Urea,n-diethyl-

13. Urea,1-diethyl-

14. 1,1-diethyl Urea

15. 1,1-diethylurea, 97%

16. 1,1-diethylurea (asym-)

17. Schembl24375

18. Dtxsid3060900

19. Schembl11769258

20. Zinc409175

21. Einecs 256-787-8

22. Mfcd00007960

23. Nsc165657

24. Akos000141627

25. Nsc-165657

26. As-56661

27. Db-054498

28. Cs-0181847

29. D1567

30. Ft-0606115

31. D89884

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₂N₂O
Molecular Weight	116.16 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	1
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	46.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	78.5
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