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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Related Compounds

3-[2-(4-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 43995738
4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
CID 57253263
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 2726696
2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
CID 139144368
3-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18593001
bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate
CID 139086548
4-(2-aminoethyl)benzene-1,2-diol;piperazine
CID 174812852
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477

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).