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

C9H16N2S2 — CID 15400893

IUPAC2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
SMILESCN1CC[N+](C)=C1C(C)(C)C(=S)[S-]
InChIInChI=1S/C9H16N2S2/c1-9(2,8(12)13)7-10(3)5-6-11(7)4/h5-6H2,1-4H3
InChIKeyWIVOREXUKTXGPI-UHFFFAOYSA-N
MW216.37 g/mol
LogP0.87
Rot. Bonds2

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

2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate (PubChem CID 15400893) has the molecular formula C9H16N2S2 and a molecular weight of 216.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate.

Molecular Properties

Compound Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
PubChem CID15400893
Molecular FormulaC9H16N2S2
Molecular Weight216.37 g/mol
Exact Mass216.08
IUPAC Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
SMILESCN1CC[N+](C)=C1C(C)(C)C(=S)[S-]
InChIInChI=1S/C9H16N2S2/c1-9(2,8(12)13)7-10(3)5-6-11(7)4/h5-6H2,1-4H3
InChIKeyWIVOREXUKTXGPI-UHFFFAOYSA-N
XLogP0.87
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 50.87
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

1,3-Diethyl-4,5-dihydro-1H-imidazol-3-ium-2-carbodithioate
CID 12782485
2-Tert-butyl-1-methyl-4,5-dihydroimidazole
CID 20628326
2-Tert-butyl-1-ethyl-4,5-dihydroimidazole
CID 89354240
2-Tert-butyl-1-methyl-4,5-dihydroimidazole;ethane
CID 161110761
2-Tert-butyl-1-methyl-4,5-dihydroimidazole;carbanide;zirconium
CID 161498734
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid
CID 15400894
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
Methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
CID 100934843
1,3-Dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium
CID 100934845
Lithium 1,3-dimethyl-2-[2-methyl-1,1-bis(methylsulfanyl)propan-2-yl]-4,5-dihydroimidazol-1-ium
CID 177424668
3-(Diethylamino)-3-diethylazaniumylidenepropanedithioate
CID 177469708

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
The IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate (CID 15400893) is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate.
What is the SMILES notation for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
The canonical SMILES for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate is CN1CC[N+](C)=C1C(C)(C)C(=S)[S-].
What is the InChIKey of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
The InChIKey is WIVOREXUKTXGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-9(2,8(12)13)7-10(3)5-6-11(7)4/h5-6H2,1-4H3.
What are the key properties of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate has a molecular weight of 216.37 g/mol, XLogP of 0.87, 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)-2-methylpropanedithioate is sourced from PubChem (CID 15400893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).