2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial

C7H11N2S2+ — CID 91063080

IUPAC2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial
SMILESC[N+]1=CN(C(C=S)C=S)CC1
InChIInChI=1S/C7H11N2S2/c1-8-2-3-9(6-8)7(4-10)5-11/h4-7H,2-3H2,1H3/q+1
InChIKeyYPBFBSMKDAKEQD-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.34
Rot. Bonds3

About 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial

2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial (PubChem CID 91063080) has the molecular formula C7H11N2S2+ and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial.

Molecular Properties

Compound Name2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial
PubChem CID91063080
Molecular FormulaC7H11N2S2+
Molecular Weight187.31 g/mol
Exact Mass187.04
IUPAC Name2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial
SMILESC[N+]1=CN(C(C=S)C=S)CC1
InChIInChI=1S/C7H11N2S2/c1-8-2-3-9(6-8)7(4-10)5-11/h4-7H,2-3H2,1H3/q+1
InChIKeyYPBFBSMKDAKEQD-UHFFFAOYSA-N
XLogP0.34
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial?
The IUPAC name of 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial (CID 91063080) is 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial.
What is the SMILES notation for 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial?
The canonical SMILES for 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial is C[N+]1=CN(C(C=S)C=S)CC1.
What is the InChIKey of 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial?
The InChIKey is YPBFBSMKDAKEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2S2/c1-8-2-3-9(6-8)7(4-10)5-11/h4-7H,2-3H2,1H3/q+1.
What are the key properties of 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial?
2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial has a molecular weight of 187.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)propanedithial is sourced from PubChem (CID 91063080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).