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CHEMISTRY

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Chemistry

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Also known as: 41306-45-0, 1,2-dimethylisothiourea hydriodate, Methyl n'-methylcarbamimidothioate;hydroiodide, N,s-dimethylisothiouronium hydriodide, Mfcd00192092, N-methyl(methylsulfanyl)methanimidamide hydroiodide

Molecular Formula

C₃H₉IN₂S

Molecular Weight

232.09 g/mol

InChI Key

UDUMWDDMSHXGGQ-UHFFFAOYSA-N

CAS 41306-45-0

1 2D Structure

CAS 41306-45-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N'-methylcarbamimidothioate;hydroiodide

2.1.2 InChI

InChI=1S/C3H8N2S.HI/c1-5-3(4)6-2;/h1-2H3,(H2,4,5);1H

2.1.3 InChI Key

UDUMWDDMSHXGGQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN=C(N)SC.I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 41306-45-0

2. 1,2-dimethylisothiourea Hydriodate

3. Methyl N'-methylcarbamimidothioate;hydroiodide

4. N,s-dimethylisothiouronium Hydriodide

5. Mfcd00192092

6. N-methyl(methylsulfanyl)methanimidamide Hydroiodide

7. 1,2-dimethylisothiourea-hi

8. Schembl1763605

9. Dtxsid70483043

10. N,s-dimethyl-isothiourea Hydroiodide

11. 1,2-dimethyl-isothiourea Hydroiodide

12. Akos008057855

13. Akos015899551

14. Akos030701516

15. At32120

16. As-61855

17. 1,2-dimethylisothiourea Hydroiodide

18. Cs-0204572

19. En300-208540

20. 1,2-dimethyl-2-thiopseudourea Hydriodide, 98%

21. N-methylmethylsulfanylmethanimidamide Hydroiodide

22. Z107728770

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₃H₉IN₂S
Molecular Weight	232.09 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.7
Heavy Atom Count	7
Formal Charge	0
Complexity	59.8
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	2

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