1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea

C13H17BrN2O — CID 103582018

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea
SMILESCc1cc(NC(=O)NC2CCC2)cc(C)c1Br
InChIInChI=1S/C13H17BrN2O/c1-8-6-11(7-9(2)12(8)14)16-13(17)15-10-4-3-5-10/h6-7,10H,3-5H2,1-2H3,(H2,15,16,17)
InChIKeySIZPWRQSWSMDRG-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.74
Rot. Bonds2

About 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea

1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea (PubChem CID 103582018) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea
PubChem CID103582018
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea
SMILESCc1cc(NC(=O)NC2CCC2)cc(C)c1Br
InChIInChI=1S/C13H17BrN2O/c1-8-6-11(7-9(2)12(8)14)16-13(17)15-10-4-3-5-10/h6-7,10H,3-5H2,1-2H3,(H2,15,16,17)
InChIKeySIZPWRQSWSMDRG-UHFFFAOYSA-N
XLogP3.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 103582033
1-(2-bromo-4-pyridinyl)-3-cyclobutylurea
CID 130682535
3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
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1-(4-amino-3-bromophenyl)-3-cyclobutylurea
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1-(3,4-dimethylphenyl)-3-[(1R,3S)-3-hydroxycyclohexyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea (CID 103582018) is 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea is Cc1cc(NC(=O)NC2CCC2)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea?
The InChIKey is SIZPWRQSWSMDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-6-11(7-9(2)12(8)14)16-13(17)15-10-4-3-5-10/h6-7,10H,3-5H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea?
1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea has a molecular weight of 297.20 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-cyclobutylurea is sourced from PubChem (CID 103582018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).