3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one

C11H11ClN2OS — CID 2726696

IUPAC3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCc1ccccc1Cl
InChIInChI=1S/C11H11ClN2OS/c12-9-4-2-1-3-8(9)5-6-14-10(15)7-13-11(14)16/h1-4H,5-7H2,(H,13,16)
InChIKeyBKXSSQREWNKWRN-UHFFFAOYSA-N
MW254.74 g/mol
LogP1.60
Rot. Bonds3

About 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one

3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2726696) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID2726696
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCc1ccccc1Cl
InChIInChI=1S/C11H11ClN2OS/c12-9-4-2-1-3-8(9)5-6-14-10(15)7-13-11(14)16/h1-4H,5-7H2,(H,13,16)
InChIKeyBKXSSQREWNKWRN-UHFFFAOYSA-N
XLogP1.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (CID 2726696) is 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1CCc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BKXSSQREWNKWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-9-4-2-1-3-8(9)5-6-14-10(15)7-13-11(14)16/h1-4H,5-7H2,(H,13,16).
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 254.74 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2726696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).