5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C11H9ClN2OS — CID 71318776

IUPAC5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(=Cc2cccc(Cl)c2)NC1=S
InChIInChI=1S/C11H9ClN2OS/c1-14-10(15)9(13-11(14)16)6-7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,16)
InChIKeyLJJJAKWVDYYWTJ-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.03
Rot. Bonds1

About 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 71318776) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID71318776
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(=Cc2cccc(Cl)c2)NC1=S
InChIInChI=1S/C11H9ClN2OS/c1-14-10(15)9(13-11(14)16)6-7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,16)
InChIKeyLJJJAKWVDYYWTJ-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 71318776) is 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)C(=Cc2cccc(Cl)c2)NC1=S.
What is the InChIKey of 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LJJJAKWVDYYWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c1-14-10(15)9(13-11(14)16)6-7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,16).
What are the key properties of 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 252.73 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 71318776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).