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

C11H12N2O2S — CID 704671

IUPAC3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)CNC2=S)cc1
InChIInChI=1S/C11H12N2O2S/c1-2-15-9-5-3-8(4-6-9)13-10(14)7-12-11(13)16/h3-6H,2,7H2,1H3,(H,12,16)
InChIKeyWCPYYANHAHKFBP-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.31
Rot. Bonds3

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

3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 704671) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID704671
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)CNC2=S)cc1
InChIInChI=1S/C11H12N2O2S/c1-2-15-9-5-3-8(4-6-9)13-10(14)7-12-11(13)16/h3-6H,2,7H2,1H3,(H,12,16)
InChIKeyWCPYYANHAHKFBP-UHFFFAOYSA-N
XLogP1.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.31
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-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 704671) is 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)CNC2=S)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WCPYYANHAHKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-15-9-5-3-8(4-6-9)13-10(14)7-12-11(13)16/h3-6H,2,7H2,1H3,(H,12,16).
What are the key properties of 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 236.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 704671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).