1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium

C7H9N2O2S+ — CID 23796287

IUPAC1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium
SMILESON1CC(c2cccs2)=[N+](O)C1
InChIInChI=1S/C7H9N2O2S/c10-8-4-6(9(11)5-8)7-2-1-3-12-7/h1-3,10-11H,4-5H2/q+1
InChIKeyPSJFBQYVBWZPQS-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.60
Rot. Bonds1

About 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium

1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium (PubChem CID 23796287) has the molecular formula C7H9N2O2S+ and a molecular weight of 185.23 g/mol. Its IUPAC name is 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium
PubChem CID23796287
Molecular FormulaC7H9N2O2S+
Molecular Weight185.23 g/mol
Exact Mass185.04
IUPAC Name1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium
SMILESON1CC(c2cccs2)=[N+](O)C1
InChIInChI=1S/C7H9N2O2S/c10-8-4-6(9(11)5-8)7-2-1-3-12-7/h1-3,10-11H,4-5H2/q+1
InChIKeyPSJFBQYVBWZPQS-UHFFFAOYSA-N
XLogP0.60
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium
CID 871986
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CID 86180239
thiophene;2-thiophen-2-ylthiophene
CID 158809122
3,6-dithiophen-2-ylbenzene-1,2-diol
CID 122606222
5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 23047526
thiophen-2-ol
CID 10909502
5-methyl-2-thiophen-2-yl-4H-thiopyran
CID 142318678
2,3-dithiophen-2-ylpyrido[2,3-b]pyrazine
CID 4638749
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene
CID 58159738
N-methyl-2-methylsulfanyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 70728476
2-(cyclohexen-1-yl)thiophene;N-methylmethanamine
CID 142891098

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium?
The IUPAC name of 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium (CID 23796287) is 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium is ON1CC(c2cccs2)=[N+](O)C1.
What is the InChIKey of 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium?
The InChIKey is PSJFBQYVBWZPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2O2S/c10-8-4-6(9(11)5-8)7-2-1-3-12-7/h1-3,10-11H,4-5H2/q+1.
What are the key properties of 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium?
1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium has a molecular weight of 185.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium is sourced from PubChem (CID 23796287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).