[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea

C8H6BrFIN3O — CID 168534076

IUPAC[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(F)c(I)cc1Br
InChIInChI=1S/C8H6BrFIN3O/c9-5-2-7(11)6(10)1-4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyFDAZDFSLQSYEBO-UHFFFAOYSA-N
MW385.96 g/mol
LogP2.19
Rot. Bonds2

About [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea

[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea (PubChem CID 168534076) has the molecular formula C8H6BrFIN3O and a molecular weight of 385.96 g/mol. Its IUPAC name is [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
PubChem CID168534076
Molecular FormulaC8H6BrFIN3O
Molecular Weight385.96 g/mol
Exact Mass384.87
IUPAC Name[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(F)c(I)cc1Br
InChIInChI=1S/C8H6BrFIN3O/c9-5-2-7(11)6(10)1-4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyFDAZDFSLQSYEBO-UHFFFAOYSA-N
XLogP2.19
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
[(6-bromo-2,3-difluorophenyl)methylideneamino]urea
CID 168531753
[(2,4-difluoro-5-methylphenyl)methylideneamino]urea
CID 168532545
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
CID 168533678
[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]urea
CID 168533942
[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533600
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533259
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
CID 168532899
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
(E)-3-(2-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 131331833

Frequently Asked Questions

What is the IUPAC name of [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea?
The IUPAC name of [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea (CID 168534076) is [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea.
What is the SMILES notation for [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea?
The canonical SMILES for [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea is NC(=O)NN=Cc1cc(F)c(I)cc1Br.
What is the InChIKey of [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea?
The InChIKey is FDAZDFSLQSYEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFIN3O/c9-5-2-7(11)6(10)1-4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15).
What are the key properties of [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea?
[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea has a molecular weight of 385.96 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea is sourced from PubChem (CID 168534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).