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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 110-20-3, Acetonesemicarbazone, (propan-2-ylideneamino)urea, 2-(propan-2-ylidene)hydrazinecarboxamide, Acetone, semicarbazone, Hydrazinecarboxamide, 2-(1-methylethylidene)-

Molecular Formula

C₄H₉N₃O

Molecular Weight

115.13 g/mol

InChI Key

HQDAJGNZGNZGCO-UHFFFAOYSA-N

1 2D Structure

Acetone Semicarbazone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(propan-2-ylideneamino)urea

2.1.2 InChI

InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)

2.1.3 InChI Key

HQDAJGNZGNZGCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=NNC(=O)N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 110-20-3

2. Acetonesemicarbazone

3. (propan-2-ylideneamino)urea

4. 2-(propan-2-ylidene)hydrazinecarboxamide

5. Acetone, Semicarbazone

6. Hydrazinecarboxamide, 2-(1-methylethylidene)-

7. 2-propanone, Semicarbazone

8. (isopropylideneamino)urea

9. Nsc 456

10. 2-propanone Semicarbazone

11. Einecs 203-746-7

12. Brn 0970110

13. Ai3-00507

14. Wln: Zvmnuy1 & 1

15. [(propan-2-ylidene)amino]urea

16. 1-(propan-2-ylideneamino)urea

17. Nsc456

18. Schembl6219184

19. Dtxsid9059383

20. Schembl20707884

21. Nsc-456

22. Str04088

23. Zinc3921319

24. Mfcd00014785

25. Akos009143193

26. Cs-w011237

27. 2-(1-methylethylidene)hydrazinecarboxamide

28. A0058

29. Ft-0621804

30. E78190

31. A802165

32. W-108694

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₉N₃O
Molecular Weight	115.13 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	115.074561919 g/mol
Monoisotopic Mass	115.074561919 g/mol
Topological Polar Surface Area	67.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	115
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