5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C11H11ClN2O2S — CID 3032473

IUPAC5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1(COc2ccc(Cl)cc2)NC(=S)NC1=O
InChIInChI=1S/C11H11ClN2O2S/c1-11(9(15)13-10(17)14-11)6-16-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H2,13,14,15,17)
InChIKeyQMXVSBYEDUQLDT-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.48
Rot. Bonds3

About 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3032473) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3032473
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1(COc2ccc(Cl)cc2)NC(=S)NC1=O
InChIInChI=1S/C11H11ClN2O2S/c1-11(9(15)13-10(17)14-11)6-16-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H2,13,14,15,17)
InChIKeyQMXVSBYEDUQLDT-UHFFFAOYSA-N
XLogP1.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.48
H-Bond Donors ≤ 52
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 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 3032473) is 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is CC1(COc2ccc(Cl)cc2)NC(=S)NC1=O.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QMXVSBYEDUQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-11(9(15)13-10(17)14-11)6-16-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H2,13,14,15,17).
What are the key properties of 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 270.74 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3032473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).