CAS 34840-23-8

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Also known as: 34840-23-8, 1,3-bis(methoxycarbonyl)-2-methyl-2-thiopseudourea, 2-methylisothiourea-1,3-dicarboxylate, 1,3-bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura, Methyl n-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate, 1,3-bis(methoxycarbonyl)-s-methylisothiourea

Molecular Formula

C₆H₁₀N₂O₄S

Molecular Weight

206.22 g/mol

InChI Key

KHBXLYPOXVQKJG-UHFFFAOYSA-N

1 2D Structure

CAS 34840-23-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate

2.1.2 InChI

InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)

2.1.3 InChI Key

KHBXLYPOXVQKJG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)NC(=NC(=O)OC)SC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 34840-23-8

2. 1,3-bis(methoxycarbonyl)-2-methyl-2-thiopseudourea

3. 2-methylisothiourea-1,3-dicarboxylate

4. 1,3-bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura

5. Methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate

6. 1,3-bis(methoxycarbonyl)-s-methylisothiourea

7. 1,3-bis(methoxycarbonyl)-s-methyl-2-thiopseudourea

8. Dtxsid20956313

9. Bcp10631

10. Zinc1615009

11. Mfcd00590781

12. Mfcd00674104

13. Akos016038808

14. 1,3-dicarbomethoxy-s-methylisothiourea

15. N,n'-dicarbomethoxy-s-methylisothiourea

16. N,n'-bis-carbomethoxy-s-methylisothiourea

17. Sy103841

18. N,n'-bismethoxycarbonyl-s-methylisothiourea

19. 1,3-bis-methoxycarbonyl-s-methyl Isothiourea

20. N,n'-di(methoxycarbonyl)-s-methylisothiourea

21. 1,3-bis(methoxycarbonyl)-2-methylisothiourea

22. 1,3-bis(methoxycarbonyl)-s-methyl Isothiourea

23. F14977

24. 1,3-bis(methoxycarbonyl)-2-methyl-thiopseudourea

25. 3-bis(methoxycarbonyl)-2-methyl-2-thiopseudourea

26. 1,3-bis(methoxy Carbonyl)-2-methyl-2-thiopseudourea

27. 1,3-bis(methoxycarbonyl)-2-methyl-2- Thiopseudourea

28. Dimethyl[(z)-(methylsulphanyl)methylylidene]biscarbamate

29. Methyl [(methoxycarbonylamino)(methylthio)methylene]carbamate

30. Methyl (nz)-n-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate

31. [[[(methoxycarbonyl)amino](methylthio)methylene]amino]formic Acid Methyl Ester

32. Methyl Hydrogen {[(methoxycarbonyl)imino](methylsulfanyl)methyl}carbonimidate

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀N₂O₄S
Molecular Weight	206.22 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	206.03612798 g/mol
Monoisotopic Mass	206.03612798 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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