2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate

C7H12N2S2 — CID 15400895

IUPAC2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate
SMILESCN1CC[N+](C)=C1CC(=S)[S-]
InChIInChI=1S/C7H12N2S2/c1-8-3-4-9(2)6(8)5-7(10)11/h3-5H2,1-2H3
InChIKeyHWOJBUAGSBRAMZ-UHFFFAOYSA-N
MW188.32 g/mol
LogP0.24
Rot. Bonds2

About 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate

2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate (PubChem CID 15400895) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate.

Molecular Properties

Compound Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate
PubChem CID15400895
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate
SMILESCN1CC[N+](C)=C1CC(=S)[S-]
InChIInChI=1S/C7H12N2S2/c1-8-3-4-9(2)6(8)5-7(10)11/h3-5H2,1-2H3
InChIKeyHWOJBUAGSBRAMZ-UHFFFAOYSA-N
XLogP0.24
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

InChI=1/C6H12N2/c1-3-6-7-4-5-8(6)2/h3-5H2,1-2H
CID 13928573
Ijxuzjpyxxemng-uhfffaoysa-
CID 13928574
1,3-Diethyl-4,5-dihydro-1H-imidazol-3-ium-2-carbodithioate
CID 12782485
2-Ethyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium
CID 13928580
1,2-Diethyl-4,5-dihydroimidazole
CID 20277930
1-ethyl-2-methyl-4H-imidazole-5-thione
CID 58181065
2-Ethyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium
CID 118112384
2-(1-Methyl-4,5-dihydroimidazol-2-yl)propanethial
CID 139372207
1,2,4-trimethyl-4H-imidazole-5-thione
CID 145627046
2,3-dimethyl-4H-imidazole-5-thione
CID 151557760
1,2-Diethyl-4,5-dihydroimidazole;hydrochloride
CID 173275479
1,2-Diethyl-4,5-dihydroimidazole;hydrobromide
CID 174903363

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate?
The IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate (CID 15400895) is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate.
What is the SMILES notation for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate?
The canonical SMILES for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate is CN1CC[N+](C)=C1CC(=S)[S-].
What is the InChIKey of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate?
The InChIKey is HWOJBUAGSBRAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-8-3-4-9(2)6(8)5-7(10)11/h3-5H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate?
2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate has a molecular weight of 188.32 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate is sourced from PubChem (CID 15400895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).