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2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid--hydrogen chloride (1/1)

PubChem CID
17036805
Structure
2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid--hydrogen chloride (1/1)_small.png
2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid--hydrogen chloride (1/1)_3D_Structure.png
Molecular Formula
Synonyms
  • 1171535-57-1
  • 2-amino-6H-1,3,4-thiadiazine-5-carboxylic acid hydrochloride
  • 2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid HCl
  • DTXSID10588703
  • 2-amino-6H-1,3,4-thiadiazine-5-carboxylic acid;hydrochloride
Molecular Weight
195.63 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-11-13
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid--hydrogen chloride (1/1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-6H-1,3,4-thiadiazine-5-carboxylic acid;hydrochloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C4H5N3O2S.ClH/c5-4-7-6-2(1-10-4)3(8)9;/h1H2,(H2,5,7)(H,8,9);1H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KEGHTJPIWPZANP-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1C(=NN=C(S1)N)C(=O)O.Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C4H6ClN3O2S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

1171535-57-1

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
195.63 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
194.9869253 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
194.9869253 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
113Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
223
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Bruker WH-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Information Sources

  1. EPA DSSTox
    2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID10588703
  2. SpectraBase
    2-AMINO-5-CARBOXY-1,3,4-THIADIAZINE HYDROCHLORIDE
    https://spectrabase.com/spectrum/LFQTuFSBB2t
  3. Wikidata
    2-Amino-6H-1,3,4-thiadiazine-5-carboxylic acid--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82481553
  4. PubChem
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