[(5-bromo-2-butoxyphenyl)methylideneamino]urea

C12H16BrN3O2 — CID 57360203

IUPAC[(5-bromo-2-butoxyphenyl)methylideneamino]urea
SMILESCCCCOc1ccc(Br)cc1C=NNC(N)=O
InChIInChI=1S/C12H16BrN3O2/c1-2-3-6-18-11-5-4-10(13)7-9(11)8-15-16-12(14)17/h4-5,7-8H,2-3,6H2,1H3,(H3,14,16,17)
InChIKeyXJMTZSVKWZAGBU-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.63
Rot. Bonds6

About [(5-bromo-2-butoxyphenyl)methylideneamino]urea

[(5-bromo-2-butoxyphenyl)methylideneamino]urea (PubChem CID 57360203) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is [(5-bromo-2-butoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(5-bromo-2-butoxyphenyl)methylideneamino]urea
PubChem CID57360203
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name[(5-bromo-2-butoxyphenyl)methylideneamino]urea
SMILESCCCCOc1ccc(Br)cc1C=NNC(N)=O
InChIInChI=1S/C12H16BrN3O2/c1-2-3-6-18-11-5-4-10(13)7-9(11)8-15-16-12(14)17/h4-5,7-8H,2-3,6H2,1H3,(H3,14,16,17)
InChIKeyXJMTZSVKWZAGBU-UHFFFAOYSA-N
XLogP2.63
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3312869
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2-butoxyphenyl)methylideneamino]urea?
The IUPAC name of [(5-bromo-2-butoxyphenyl)methylideneamino]urea (CID 57360203) is [(5-bromo-2-butoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(5-bromo-2-butoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(5-bromo-2-butoxyphenyl)methylideneamino]urea is CCCCOc1ccc(Br)cc1C=NNC(N)=O.
What is the InChIKey of [(5-bromo-2-butoxyphenyl)methylideneamino]urea?
The InChIKey is XJMTZSVKWZAGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-2-3-6-18-11-5-4-10(13)7-9(11)8-15-16-12(14)17/h4-5,7-8H,2-3,6H2,1H3,(H3,14,16,17).
What are the key properties of [(5-bromo-2-butoxyphenyl)methylideneamino]urea?
[(5-bromo-2-butoxyphenyl)methylideneamino]urea has a molecular weight of 314.18 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2-butoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 57360203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).