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

C14H14N2O2S — CID 53396065

IUPAC3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(C=C2NC(=S)N(C3CC3)C2=O)cc1
InChIInChI=1S/C14H14N2O2S/c1-18-11-6-2-9(3-7-11)8-12-13(17)16(10-4-5-10)14(19)15-12/h2-3,6-8,10H,4-5H2,1H3,(H,15,19)
InChIKeyYRUNPDYPMGSPKP-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.92
Rot. Bonds3

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

3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 53396065) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID53396065
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(C=C2NC(=S)N(C3CC3)C2=O)cc1
InChIInChI=1S/C14H14N2O2S/c1-18-11-6-2-9(3-7-11)8-12-13(17)16(10-4-5-10)14(19)15-12/h2-3,6-8,10H,4-5H2,1H3,(H,15,19)
InChIKeyYRUNPDYPMGSPKP-UHFFFAOYSA-N
XLogP1.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 53396065) is 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(C=C2NC(=S)N(C3CC3)C2=O)cc1.
What is the InChIKey of 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YRUNPDYPMGSPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-11-6-2-9(3-7-11)8-12-13(17)16(10-4-5-10)14(19)15-12/h2-3,6-8,10H,4-5H2,1H3,(H,15,19).
What are the key properties of 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 274.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 53396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).