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

C6H10N2S2 — CID 12782483

IUPAC1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
SMILESCN1CC[N+](C)=C1C(=S)[S-]
InChIInChI=1S/C6H10N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H2,1-2H3
InChIKeyQYHMEWBFHOOAHY-UHFFFAOYSA-N
MW174.29 g/mol
LogP-0.15
Rot. Bonds1

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

1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate (PubChem CID 12782483) has the molecular formula C6H10N2S2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate.

Molecular Properties

Compound Name1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
PubChem CID12782483
Molecular FormulaC6H10N2S2
Molecular Weight174.29 g/mol
Exact Mass174.03
IUPAC Name1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate
SMILESCN1CC[N+](C)=C1C(=S)[S-]
InChIInChI=1S/C6H10N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H2,1-2H3
InChIKeyQYHMEWBFHOOAHY-UHFFFAOYSA-N
XLogP-0.15
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 5-0.15
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
The IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate (CID 12782483) is 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate.
What is the SMILES notation for 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
The canonical SMILES for 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate is CN1CC[N+](C)=C1C(=S)[S-].
What is the InChIKey of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
The InChIKey is QYHMEWBFHOOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate?
1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate has a molecular weight of 174.29 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioate is sourced from PubChem (CID 12782483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).