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Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-

PubChem CID
3086767
Structure
Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-_small.png
Molecular Formula
Synonyms
  • BRN 5625541
  • N,N'-Bis(allylthiocarbamoylglycyl)ethylenediamine
  • 111915-68-5
  • Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-
  • N,N'-1,2-Ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)acetamide
Molecular Weight
372.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(prop-2-enylcarbamothioylamino)-N-[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]ethyl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H24N6O2S2/c1-3-5-17-13(23)19-9-11(21)15-7-8-16-12(22)10-20-14(24)18-6-4-2/h3-4H,1-2,5-10H2,(H,15,21)(H,16,22)(H2,17,19,23)(H2,18,20,24)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

UGJUXDJTGCBMHX-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C=CCNC(=S)NCC(=O)NCCNC(=O)CNC(=S)NCC=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H24N6O2S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

111915-68-5

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
372.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
372.14021638 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
372.14021638 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
171 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
428
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChemIDplus
    Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0111915685
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-
    https://comptox.epa.gov/dashboard/DTXSID60149782
  3. Wikidata
    Acetamide, N,N'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)-
    https://www.wikidata.org/wiki/Q83015647
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS