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

C11H12N2O3S — CID 2726660

IUPAC3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCc1ccc(O)c(O)c1
InChIInChI=1S/C11H12N2O3S/c14-8-2-1-7(5-9(8)15)3-4-13-10(16)6-12-11(13)17/h1-2,5,14-15H,3-4,6H2,(H,12,17)
InChIKeyBXGYOPKWZSTSLD-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.36
Rot. Bonds3

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

3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2726660) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID2726660
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCc1ccc(O)c(O)c1
InChIInChI=1S/C11H12N2O3S/c14-8-2-1-7(5-9(8)15)3-4-13-10(16)6-12-11(13)17/h1-2,5,14-15H,3-4,6H2,(H,12,17)
InChIKeyBXGYOPKWZSTSLD-UHFFFAOYSA-N
XLogP0.36
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (CID 2726660) is 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BXGYOPKWZSTSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-8-2-1-7(5-9(8)15)3-4-13-10(16)6-12-11(13)17/h1-2,5,14-15H,3-4,6H2,(H,12,17).
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 252.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).