1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea

C15H16BrN3O — CID 104814730

IUPAC1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cc(N)c(C)cc2Br)c1
InChIInChI=1S/C15H16BrN3O/c1-9-4-3-5-11(6-9)18-15(20)19-14-8-13(17)10(2)7-12(14)16/h3-8H,17H2,1-2H3,(H2,18,19,20)
InChIKeyOJLXHFMXIYXAFY-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.29
Rot. Bonds2

About 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea

1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea (PubChem CID 104814730) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea
PubChem CID104814730
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cc(N)c(C)cc2Br)c1
InChIInChI=1S/C15H16BrN3O/c1-9-4-3-5-11(6-9)18-15(20)19-14-8-13(17)10(2)7-12(14)16/h3-8H,17H2,1-2H3,(H2,18,19,20)
InChIKeyOJLXHFMXIYXAFY-UHFFFAOYSA-N
XLogP4.29
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-3-(2-bromo-5-methylphenyl)urea
CID 82757431
1-(5-amino-2,4-dimethylphenyl)-3-(3-fluorophenyl)urea
CID 104757285
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
1-(2-bromo-4-methylphenyl)-3-(3-chlorophenyl)urea
CID 4549529
1-(2-amino-4-cyanophenyl)-3-(3-methylphenyl)urea
CID 78965300
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea (CID 104814730) is 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cc(N)c(C)cc2Br)c1.
What is the InChIKey of 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea?
The InChIKey is OJLXHFMXIYXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9-4-3-5-11(6-9)18-15(20)19-14-8-13(17)10(2)7-12(14)16/h3-8H,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea?
1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea has a molecular weight of 334.22 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromo-4-methylphenyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 104814730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).