[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea

C16H12FN3O — CID 168533519

IUPAC[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(F)cc1C#Cc1ccccc1
InChIInChI=1S/C16H12FN3O/c17-15-9-8-14(11-19-20-16(18)21)13(10-15)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H3,18,20,21)
InChIKeyACMARLRWWGRFHU-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.23
Rot. Bonds2

About [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea

[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea (PubChem CID 168533519) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
PubChem CID168533519
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(F)cc1C#Cc1ccccc1
InChIInChI=1S/C16H12FN3O/c17-15-9-8-14(11-19-20-16(18)21)13(10-15)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H3,18,20,21)
InChIKeyACMARLRWWGRFHU-UHFFFAOYSA-N
XLogP2.23
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
CID 168533953
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619089
N-[(E)-(2,4-difluorophenyl)methylideneamino]benzamide
CID 6909478
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid
CID 151667979
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967783
[(E)-benzylideneamino]urea
CID 6861419
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[(2-hydroxy-4-phenoxyphenyl)methylideneamino]urea
CID 175287544

Frequently Asked Questions

What is the IUPAC name of [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea?
The IUPAC name of [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea (CID 168533519) is [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(F)cc1C#Cc1ccccc1.
What is the InChIKey of [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea?
The InChIKey is ACMARLRWWGRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-15-9-8-14(11-19-20-16(18)21)13(10-15)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H3,18,20,21).
What are the key properties of [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea?
[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea has a molecular weight of 281.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).