1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea

C16H17BrN2O — CID 103816632

IUPAC1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrN2O/c1-11-8-12(2)15(14(17)9-11)19-16(20)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyFFRYYMCCMSEWSG-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.39
Rot. Bonds3

About 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea

1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea (PubChem CID 103816632) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
PubChem CID103816632
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrN2O/c1-11-8-12(2)15(14(17)9-11)19-16(20)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyFFRYYMCCMSEWSG-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446980
5-(benzylcarbamoylamino)-2-bromo-4-methylbenzoic acid
CID 130551080
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
N-benzyl-2,2-dimethyl-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108961574
1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080904
1-N-benzyl-1-N'-(2-bromo-4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974867
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 47038741
2-(benzylamino)-N-hydroxy-3,5-dimethylbenzamide
CID 141041518
1-(2-chloro-4,6-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898402
1-(2,4-dibromo-6-methylphenyl)-3-phenylurea
CID 4558595
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea?
The IUPAC name of 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea (CID 103816632) is 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea.
What is the SMILES notation for 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea?
The canonical SMILES for 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea is Cc1cc(C)c(NC(=O)NCc2ccccc2)c(Br)c1.
What is the InChIKey of 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea?
The InChIKey is FFRYYMCCMSEWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-8-12(2)15(14(17)9-11)19-16(20)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea?
1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea has a molecular weight of 333.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea is sourced from PubChem (CID 103816632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).