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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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Also known as: 168127-08-0, 61832-41-5, Methyl[(z)-1-(methylsulfanyl)-2-nitroethenyl]amine, N-methyl-1-(methylthio)-2-nitroethenamine, 856lu0gv8h, N-methyl-1-(methylthio)-2-nitroethylen-1-amine

Molecular Formula

C₄H₈N₂O₂S

Molecular Weight

148.19 g/mol

InChI Key

YQFHPXZGXNYYLD-ARJAWSKDSA-N

FDA UNII

856LU0GV8H

1 2D Structure

Unii-856Lu0Gv8H

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-N-methyl-1-methylsulfanyl-2-nitroethenamine

2.1.2 InChI

InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3-

2.1.3 InChI Key

YQFHPXZGXNYYLD-ARJAWSKDSA-N

2.1.4 Canonical SMILES

CNC(=C[N+](=O)[O-])SC

2.1.5 Isomeric SMILES

CN/C(=C/[N+](=O)[O-])/SC

2.2 Other Identifiers

2.2.1 UNII

856LU0GV8H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 168127-08-0

2. 61832-41-5

3. Methyl[(z)-1-(methylsulfanyl)-2-nitroethenyl]amine

4. N-methyl-1-(methylthio)-2-nitroethenamine

5. 856lu0gv8h

6. N-methyl-1-(methylthio)-2-nitroethylen-1-amine

7. (z)-n-methyl-1-methylsulfanyl-2-nitroethenamine

8. Ethenamine, N-methyl-1-(methylthio)-2-nitro-, (1z)-

9. (z)-n-methyl-1-(methylthio)-2-nitroethenamine

10. N-methyl-1-(methylsulfanyl)-2-nitro-1-ethylenamine

11. 1-methylamino-1-methylthio-2-nitroethylene

12. 1-methylthio-1-methylamino-2-nitroethylene

13. Methyl[1-(methylsulfanyl)-2-nitroethenyl]amine

14. Unii-856lu0gv8h

15. Schembl85718

16. Mls006011658

17. Str00714

18. Zinc1385210

19. Akos015900644

20. Smr004703410

21. 1-methylamino-1-(methylthio)-2-nitroethylene

22. 1b-021

23. 832m415

24. (z)-1-(methylthio)-1-(methylamino)-2-nitroethene

25. (z)-n-methyl-1-(methylsulfanyl)-2-nitroethenamine

26. Q27269602

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₄H₈N₂O₂S
Molecular Weight	148.19 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	148.03064868 g/mol
Monoisotopic Mass	148.03064868 g/mol
Topological Polar Surface Area	83.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	129
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1