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    Technical details about MolPort-001-757-055, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-757-055

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 148.19 g/mol
    Molecular Formula C4H8N2O2S
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass148.03064868 g/mol
    Monoisotopic Mass148.03064868 g/mol
    Topological Polar Surface Area83.2 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity129
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1