[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

C14H15FN4O — CID 6899449

IUPAC[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N/NC(N)=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C14H15FN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
InChIKeyHABRHVRMPOEUOY-CAOOACKPSA-N
MW274.30 g/mol
LogP2.24
Rot. Bonds3

About [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (PubChem CID 6899449) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
PubChem CID6899449
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N/NC(N)=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C14H15FN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
InChIKeyHABRHVRMPOEUOY-CAOOACKPSA-N
XLogP2.24
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarboxamide
CID 5346477
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5346381
[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6876357
N'-[(E)-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-YL)methylidene]ethoxycarbohydrazide
CID 9690200
N'-[(E)-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-YL)methylidene]methoxycarbohydrazide
CID 21157845
[(E)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]urea
CID 5346375
[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5347423
N'-[(E)-[1-(4-Ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-YL]methylidene]methoxycarbohydrazide
CID 21157862
N'-[(E)-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]methylidene]methoxycarbohydrazide
CID 46499169
Semicarbazide, 2-((4,7-dihydro-5(or 6)-methyl-2-phenyl-2H-isoindol-1-yl)methylene)-
CID 9587921
Hydrazinecarboxamide, 2-((1-methyl-1H-pyrrol-2-yl)methylene)-N-phenyl-
CID 9589549
4-(2,5-dimethylpyrrol-1-yl)-3-phenyl-1H-1,2,4-triazol-5-one
CID 388871

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (CID 6899449) is [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccccc1F.
What is the InChIKey of [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The InChIKey is HABRHVRMPOEUOY-CAOOACKPSA-N. The full InChI is InChI=1S/C14H15FN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H3,16,18,20)/b17-8+.
What are the key properties of [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea has a molecular weight of 274.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 6899449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).