5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C10H8N2O3S — CID 5093876

IUPAC5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16)
InChIKeyOSTLJEUWXFTSSU-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.44
Rot. Bonds1

About 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5093876) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID5093876
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16)
InChIKeyOSTLJEUWXFTSSU-UHFFFAOYSA-N
XLogP0.44
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5093876) is 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1=Cc1ccc(O)c(O)c1.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OSTLJEUWXFTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16).
What are the key properties of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 236.25 g/mol, XLogP of 0.44, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).