1-(2-bromo-4-methylphenyl)-3-phenylurea

C14H13BrN2O — CID 787520

IUPAC1-(2-bromo-4-methylphenyl)-3-phenylurea
SMILESCc1ccc(NC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13BrN2O/c1-10-7-8-13(12(15)9-10)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17,18)
InChIKeyDENIZCQWEVMAQS-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.40
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-3-phenylurea

1-(2-bromo-4-methylphenyl)-3-phenylurea (PubChem CID 787520) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-phenylurea
PubChem CID787520
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name1-(2-bromo-4-methylphenyl)-3-phenylurea
SMILESCc1ccc(NC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13BrN2O/c1-10-7-8-13(12(15)9-10)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17,18)
InChIKeyDENIZCQWEVMAQS-UHFFFAOYSA-N
XLogP4.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-phenylurea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-phenylurea (CID 787520) is 1-(2-bromo-4-methylphenyl)-3-phenylurea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-phenylurea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-phenylurea is Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-phenylurea?
The InChIKey is DENIZCQWEVMAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-10-7-8-13(12(15)9-10)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17,18).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-phenylurea?
1-(2-bromo-4-methylphenyl)-3-phenylurea has a molecular weight of 305.18 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-phenylurea is sourced from PubChem (CID 787520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).