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

C7H13N2S2+ — CID 15400896

IUPAC2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid
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/p+1
InChIKeyHWOJBUAGSBRAMZ-UHFFFAOYSA-O
MW189.33 g/mol
LogP0.62
Rot. Bonds2

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

2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid (PubChem CID 15400896) has the molecular formula C7H13N2S2+ and a molecular weight of 189.33 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid
PubChem CID15400896
Molecular FormulaC7H13N2S2+
Molecular Weight189.33 g/mol
Exact Mass189.05
IUPAC Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid
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/p+1
InChIKeyHWOJBUAGSBRAMZ-UHFFFAOYSA-O
XLogP0.62
TPSA6.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
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
1,3-Diethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid
CID 424027
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid?
The IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid (CID 15400896) is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid.
What is the SMILES notation for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid?
The canonical SMILES for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid is CN1CC[N+](C)=C1CC(=S)S.
What is the InChIKey of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid?
The InChIKey is HWOJBUAGSBRAMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2S2/c1-8-3-4-9(2)6(8)5-7(10)11/h3-5H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid?
2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid has a molecular weight of 189.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid is sourced from PubChem (CID 15400896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).