1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid

C6H11N2S2+ — CID 12782484

IUPAC1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid
SMILESCN1CC[N+](C)=C1C(=S)S
InChIInChI=1S/C6H10N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H2,1-2H3/p+1
InChIKeyQYHMEWBFHOOAHY-UHFFFAOYSA-O
MW175.30 g/mol
LogP0.23
Rot. Bonds1

About 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid

1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid (PubChem CID 12782484) has the molecular formula C6H11N2S2+ and a molecular weight of 175.30 g/mol. Its IUPAC name is 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid.

Molecular Properties

Compound Name1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid
PubChem CID12782484
Molecular FormulaC6H11N2S2+
Molecular Weight175.30 g/mol
Exact Mass175.04
IUPAC Name1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid
SMILESCN1CC[N+](C)=C1C(=S)S
InChIInChI=1S/C6H10N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H2,1-2H3/p+1
InChIKeyQYHMEWBFHOOAHY-UHFFFAOYSA-O
XLogP0.23
TPSA6.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid?
The IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid (CID 12782484) is 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid.
What is the SMILES notation for 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid?
The canonical SMILES for 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid is CN1CC[N+](C)=C1C(=S)S.
What is the InChIKey of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid?
The InChIKey is QYHMEWBFHOOAHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H2,1-2H3/p+1.
What are the key properties of 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid?
1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid has a molecular weight of 175.30 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-carbodithioic acid is sourced from PubChem (CID 12782484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).