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

C11H10N2OS — CID 3001895

IUPAC5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(C=C2NC(=S)NC2=O)c1
InChIInChI=1S/C11H10N2OS/c1-7-3-2-4-8(5-7)6-9-10(14)13-11(15)12-9/h2-6H,1H3,(H2,12,13,14,15)
InChIKeyDQMRBVDTXCFXGB-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.34
Rot. Bonds1

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

5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3001895) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3001895
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(C=C2NC(=S)NC2=O)c1
InChIInChI=1S/C11H10N2OS/c1-7-3-2-4-8(5-7)6-9-10(14)13-11(15)12-9/h2-6H,1H3,(H2,12,13,14,15)
InChIKeyDQMRBVDTXCFXGB-UHFFFAOYSA-N
XLogP1.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.34
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 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3001895) is 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cccc(C=C2NC(=S)NC2=O)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DQMRBVDTXCFXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-7-3-2-4-8(5-7)6-9-10(14)13-11(15)12-9/h2-6H,1H3,(H2,12,13,14,15).
What are the key properties of 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 218.28 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3001895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).