3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C9H6ClFN2OS — CID 4766576

IUPAC3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFN2OS/c10-6-3-5(1-2-7(6)11)13-8(14)4-12-9(13)15/h1-3H,4H2,(H,12,15)
InChIKeyLWQRCJRXPUSWAS-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.70
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4766576) has the molecular formula C9H6ClFN2OS and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4766576
Molecular FormulaC9H6ClFN2OS
Molecular Weight244.68 g/mol
Exact Mass243.99
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFN2OS/c10-6-3-5(1-2-7(6)11)13-8(14)4-12-9(13)15/h1-3H,4H2,(H,12,15)
InChIKeyLWQRCJRXPUSWAS-UHFFFAOYSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.70
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-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 4766576) is 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LWQRCJRXPUSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2OS/c10-6-3-5(1-2-7(6)11)13-8(14)4-12-9(13)15/h1-3H,4H2,(H,12,15).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 244.68 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4766576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).