1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea

C17H19BrN2O — CID 108870095

IUPAC1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O/c1-11(2)15-9-4-6-12(3)16(15)20-17(21)19-14-8-5-7-13(18)10-14/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyYTOBOLRCIQUIFV-UHFFFAOYSA-N
MW347.26 g/mol
LogP5.52
Rot. Bonds3

About 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea

1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 108870095) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID108870095
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O/c1-11(2)15-9-4-6-12(3)16(15)20-17(21)19-14-8-5-7-13(18)10-14/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyYTOBOLRCIQUIFV-UHFFFAOYSA-N
XLogP5.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-aminophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 28549722
1-(3-bromophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108870117
1-[4-(dimethylamino)phenyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108894700
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-(3-acetamidophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954586
1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108991715
1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 51944614
1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878820
1-(2-methyl-6-propan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910145
2-N-(3-acetylphenyl)-1-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142532
1-butan-2-yl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 45366518

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 108870095) is 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea is Cc1cccc(C(C)C)c1NC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is YTOBOLRCIQUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-11(2)15-9-4-6-12(3)16(15)20-17(21)19-14-8-5-7-13(18)10-14/h4-11H,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 347.26 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 108870095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).