[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea

C11H11BrIN3O2 — CID 168533303

IUPAC[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1c(I)cc(Br)cc1C=NNC(N)=O
InChIInChI=1S/C11H11BrIN3O2/c1-2-3-18-10-7(6-15-16-11(14)17)4-8(12)5-9(10)13/h2,4-6H,1,3H2,(H3,14,16,17)
InChIKeyCKWVARWBVMVDOT-UHFFFAOYSA-N
MW424.04 g/mol
LogP2.62
Rot. Bonds5

About [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea

[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea (PubChem CID 168533303) has the molecular formula C11H11BrIN3O2 and a molecular weight of 424.04 g/mol. Its IUPAC name is [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
PubChem CID168533303
Molecular FormulaC11H11BrIN3O2
Molecular Weight424.04 g/mol
Exact Mass422.91
IUPAC Name[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1c(I)cc(Br)cc1C=NNC(N)=O
InChIInChI=1S/C11H11BrIN3O2/c1-2-3-18-10-7(6-15-16-11(14)17)4-8(12)5-9(10)13/h2,4-6H,1,3H2,(H3,14,16,17)
InChIKeyCKWVARWBVMVDOT-UHFFFAOYSA-N
XLogP2.62
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea with MolForge

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Related Compounds

[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
[(Z)-(5-bromo-2-ethoxy-3-iodophenyl)methylideneamino]thiourea
CID 5433168
[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 168532842
1-[(E)-(2,4-diiodo-6-prop-2-enoxyphenyl)methylideneamino]-3-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 21214312
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 71670057
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
CID 168534076
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
The IUPAC name of [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea (CID 168533303) is [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea is C=CCOc1c(I)cc(Br)cc1C=NNC(N)=O.
What is the InChIKey of [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
The InChIKey is CKWVARWBVMVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3O2/c1-2-3-18-10-7(6-15-16-11(14)17)4-8(12)5-9(10)13/h2,4-6H,1,3H2,(H3,14,16,17).
What are the key properties of [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea?
[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea has a molecular weight of 424.04 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168533303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).