[(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea

C12H10FN3O2 — CID 126961623

IUPAC[(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C12H10FN3O2/c13-9-3-1-2-8(6-9)11-5-4-10(18-11)7-15-16-12(14)17/h1-7H,(H3,14,16,17)/b15-7+
InChIKeyPPFUGRYLONCHPE-VIZOYTHASA-N
MW247.23 g/mol
LogP2.09
Rot. Bonds3

About [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea

[(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea (PubChem CID 126961623) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea
PubChem CID126961623
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name[(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C12H10FN3O2/c13-9-3-1-2-8(6-9)11-5-4-10(18-11)7-15-16-12(14)17/h1-7H,(H3,14,16,17)/b15-7+
InChIKeyPPFUGRYLONCHPE-VIZOYTHASA-N
XLogP2.09
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea?
The IUPAC name of [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea (CID 126961623) is [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea is NC(=O)N/N=C/c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea?
The InChIKey is PPFUGRYLONCHPE-VIZOYTHASA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-9-3-1-2-8(6-9)11-5-4-10(18-11)7-15-16-12(14)17/h1-7H,(H3,14,16,17)/b15-7+.
What are the key properties of [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea?
[(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea has a molecular weight of 247.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]urea is sourced from PubChem (CID 126961623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).