(3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea

C17H15FN4O3 — CID 170925191

IUPAC(3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea
SMILESCc1ccc(/C=C2\C(=O)N/C(=N\C(=O)Nc3cccc(F)c3)N2C)o1
InChIInChI=1S/C17H15FN4O3/c1-10-6-7-13(25-10)9-14-15(23)20-16(22(14)2)21-17(24)19-12-5-3-4-11(18)8-12/h3-9H,1-2H3,(H2,19,20,21,23,24)/b14-9+
InChIKeyCEUHGDWVJISBFX-NTEUORMPSA-N
MW342.33 g/mol
LogP2.72
Rot. Bonds2

About (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea

(3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea (PubChem CID 170925191) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea.

Molecular Properties

Compound Name(3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea
PubChem CID170925191
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name(3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea
SMILESCc1ccc(/C=C2\C(=O)N/C(=N\C(=O)Nc3cccc(F)c3)N2C)o1
InChIInChI=1S/C17H15FN4O3/c1-10-6-7-13(25-10)9-14-15(23)20-16(22(14)2)21-17(24)19-12-5-3-4-11(18)8-12/h3-9H,1-2H3,(H2,19,20,21,23,24)/b14-9+
InChIKeyCEUHGDWVJISBFX-NTEUORMPSA-N
XLogP2.72
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea?
The IUPAC name of (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea (CID 170925191) is (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea.
What is the SMILES notation for (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea?
The canonical SMILES for (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea is Cc1ccc(/C=C2\C(=O)N/C(=N\C(=O)Nc3cccc(F)c3)N2C)o1.
What is the InChIKey of (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea?
The InChIKey is CEUHGDWVJISBFX-NTEUORMPSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-10-6-7-13(25-10)9-14-15(23)20-16(22(14)2)21-17(24)19-12-5-3-4-11(18)8-12/h3-9H,1-2H3,(H2,19,20,21,23,24)/b14-9+.
What are the key properties of (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea?
(3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea has a molecular weight of 342.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-fluorophenyl)-3-[(5E)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxoimidazolidin-2-ylidene]urea is sourced from PubChem (CID 170925191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).