5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one

C12H12F2N2O3S — CID 82996584

IUPAC5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C2NC(=S)NC2=O)ccc1OC(F)F
InChIInChI=1S/C12H12F2N2O3S/c1-2-18-8-5-6(3-4-7(8)19-11(13)14)9-10(17)16-12(20)15-9/h3-5,9,11H,2H2,1H3,(H2,15,16,17,20)
InChIKeyPLXUNWCXPZMPJX-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.73
Rot. Bonds5

About 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one

5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 82996584) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID82996584
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C2NC(=S)NC2=O)ccc1OC(F)F
InChIInChI=1S/C12H12F2N2O3S/c1-2-18-8-5-6(3-4-7(8)19-11(13)14)9-10(17)16-12(20)15-9/h3-5,9,11H,2H2,1H3,(H2,15,16,17,20)
InChIKeyPLXUNWCXPZMPJX-UHFFFAOYSA-N
XLogP1.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one (CID 82996584) is 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one is CCOc1cc(C2NC(=S)NC2=O)ccc1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PLXUNWCXPZMPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c1-2-18-8-5-6(3-4-7(8)19-11(13)14)9-10(17)16-12(20)15-9/h3-5,9,11H,2H2,1H3,(H2,15,16,17,20).
What are the key properties of 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one?
5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 302.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 82996584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).