1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate

C8H14N2S2 — CID 12782485

IUPAC1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
SMILESCCN1CC[N+](CC)=C1C(=S)[S-]
InChIInChI=1S/C8H14N2S2/c1-3-9-5-6-10(4-2)7(9)8(11)12/h3-6H2,1-2H3
InChIKeyMHGRJDTZZQRZLR-UHFFFAOYSA-N
MW202.35 g/mol
LogP0.63
Rot. Bonds3

About 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate

1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate (PubChem CID 12782485) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate.

Molecular Properties

Compound Name1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
PubChem CID12782485
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
SMILESCCN1CC[N+](CC)=C1C(=S)[S-]
InChIInChI=1S/C8H14N2S2/c1-3-9-5-6-10(4-2)7(9)8(11)12/h3-6H2,1-2H3
InChIKeyMHGRJDTZZQRZLR-UHFFFAOYSA-N
XLogP0.63
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 50.63
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

2-(Diethylamino)-2-diethylazaniumylideneethanedithioate
CID 10900518
1-Methyl-4,5-dihydroimidazole-2-carbothialdehyde;hydroiodide
CID 20298170
1-ethyl-2-methyl-4H-imidazole-5-thione
CID 58181065
2,3-dimethyl-4H-imidazole-5-thione
CID 151557760
1,3-Diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid
CID 424027
[1-(Diethylamino)-2-sulfanyl-2-sulfanylideneethylidene]-diethylazanium
CID 10900519
1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
CID 12782483
1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid
CID 12782484
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
CID 15400893
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate
CID 15400895
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid
CID 15400896
1-Methyl-4,5-dihydroimidazole-2-carbothialdehyde
CID 20298171

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
The IUPAC name of 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate (CID 12782485) is 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate.
What is the SMILES notation for 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
The canonical SMILES for 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate is CCN1CC[N+](CC)=C1C(=S)[S-].
What is the InChIKey of 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
The InChIKey is MHGRJDTZZQRZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c1-3-9-5-6-10(4-2)7(9)8(11)12/h3-6H2,1-2H3.
What are the key properties of 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate has a molecular weight of 202.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate is sourced from PubChem (CID 12782485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).