(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H12N2OS — CID 740000

IUPAC(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(C)c(/C=C2/NC(=S)NC2=O)c1
InChIInChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)6-10-11(15)14-12(16)13-10/h3-6H,1-2H3,(H2,13,14,15,16)/b10-6+
InChIKeyYQHKAEVDOIEIIM-UXBLZVDNSA-N
MW232.31 g/mol
LogP1.65
Rot. Bonds1

About (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 740000) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID740000
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(C)c(/C=C2/NC(=S)NC2=O)c1
InChIInChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)6-10-11(15)14-12(16)13-10/h3-6H,1-2H3,(H2,13,14,15,16)/b10-6+
InChIKeyYQHKAEVDOIEIIM-UXBLZVDNSA-N
XLogP1.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
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 (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 740000) is (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(C)c(/C=C2/NC(=S)NC2=O)c1.
What is the InChIKey of (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YQHKAEVDOIEIIM-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)6-10-11(15)14-12(16)13-10/h3-6H,1-2H3,(H2,13,14,15,16)/b10-6+.
What are the key properties of (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 232.31 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 740000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).