[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

C14H15FN4O — CID 878294

IUPAC[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(C=NNC(N)=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)
InChIKeyCMBUBXONFJLBDE-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.24
Rot. Bonds3

About [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (PubChem CID 878294) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
PubChem CID878294
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(C=NNC(N)=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)
InChIKeyCMBUBXONFJLBDE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (CID 878294) is [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is Cc1cc(C=NNC(N)=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The InChIKey is CMBUBXONFJLBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20).
What are the key properties of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
[[1-(4-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 [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 878294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).