1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea

C16H14BrN3O — CID 81288018

IUPAC1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea
SMILESCCc1cc(Br)ccc1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14BrN3O/c1-2-12-9-13(17)5-8-15(12)20-16(21)19-14-6-3-11(10-18)4-7-14/h3-9H,2H2,1H3,(H2,19,20,21)
InChIKeyQYZPIJMEBJBQJE-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea

1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea (PubChem CID 81288018) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea
PubChem CID81288018
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea
SMILESCCc1cc(Br)ccc1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14BrN3O/c1-2-12-9-13(17)5-8-15(12)20-16(21)19-14-6-3-11(10-18)4-7-14/h3-9H,2H2,1H3,(H2,19,20,21)
InChIKeyQYZPIJMEBJBQJE-UHFFFAOYSA-N
XLogP4.53
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
N-(4-bromo-2-ethylphenyl)-5-cyanopyridine-2-carboxamide
CID 81003561
1-(4-bromo-2-ethylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 81288618
1-(4-bromo-2-ethylphenyl)-3-(3-fluorophenyl)urea
CID 81290117
1-(4-bromo-2-ethylphenyl)-3-(2-bromophenyl)urea
CID 17217802
N-(4-bromo-2-ethylphenyl)-2-cyanopentanamide
CID 81292095
1-(4-bromo-2-ethylphenyl)-3-propylurea
CID 6467713
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
N-(4-bromo-2-ethylphenyl)-3-phenylprop-2-ynamide
CID 81003933
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
1-(4-bromo-2-ethylphenyl)-3-(5-chloro-2-methoxyphenyl)urea
CID 2211517

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea (CID 81288018) is 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea is CCc1cc(Br)ccc1NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea?
The InChIKey is QYZPIJMEBJBQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-2-12-9-13(17)5-8-15(12)20-16(21)19-14-6-3-11(10-18)4-7-14/h3-9H,2H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea?
1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea has a molecular weight of 344.21 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea is sourced from PubChem (CID 81288018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).