1-benzyl-3-(4-bromophenyl)urea

C14H13BrN2O — CID 4569723

IUPAC1-benzyl-3-(4-bromophenyl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18)
InChIKeyBTYUPTJAFCJIHQ-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.77
Rot. Bonds3

About 1-benzyl-3-(4-bromophenyl)urea

1-benzyl-3-(4-bromophenyl)urea (PubChem CID 4569723) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-bromophenyl)urea
PubChem CID4569723
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name1-benzyl-3-(4-bromophenyl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18)
InChIKeyBTYUPTJAFCJIHQ-UHFFFAOYSA-N
XLogP3.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-bromophenyl)urea?
The IUPAC name of 1-benzyl-3-(4-bromophenyl)urea (CID 4569723) is 1-benzyl-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-benzyl-3-(4-bromophenyl)urea?
The canonical SMILES for 1-benzyl-3-(4-bromophenyl)urea is O=C(NCc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-3-(4-bromophenyl)urea?
The InChIKey is BTYUPTJAFCJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18).
What are the key properties of 1-benzyl-3-(4-bromophenyl)urea?
1-benzyl-3-(4-bromophenyl)urea has a molecular weight of 305.18 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromophenyl)urea is sourced from PubChem (CID 4569723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).