3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one

C11H12N2O2S — CID 2726703

IUPAC3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCOc1ccccc1
InChIInChI=1S/C11H12N2O2S/c14-10-8-12-11(16)13(10)6-7-15-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,16)
InChIKeyWKEXCYDORQHQLB-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.78
Rot. Bonds4

About 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one

3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 2726703) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID2726703
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCOc1ccccc1
InChIInChI=1S/C11H12N2O2S/c14-10-8-12-11(16)13(10)6-7-15-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,16)
InChIKeyWKEXCYDORQHQLB-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one (CID 2726703) is 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1CCOc1ccccc1.
What is the InChIKey of 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WKEXCYDORQHQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-10-8-12-11(16)13(10)6-7-15-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,16).
What are the key properties of 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one?
3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 236.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2726703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).