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

C13H12BrN3O — CID 43469017

IUPAC1-(4-aminophenyl)-3-(4-bromophenyl)urea
SMILESNc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H12BrN3O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,15H2,(H2,16,17,18)
InChIKeyJZVMULVJMBXTIK-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.68
Rot. Bonds2

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

1-(4-aminophenyl)-3-(4-bromophenyl)urea (PubChem CID 43469017) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(4-bromophenyl)urea
PubChem CID43469017
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-(4-aminophenyl)-3-(4-bromophenyl)urea
SMILESNc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H12BrN3O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,15H2,(H2,16,17,18)
InChIKeyJZVMULVJMBXTIK-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea
CID 108897086
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
(4-bromophenyl)urea
CID 16074
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
CID 4860693
1-(4-aminophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875138
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
1-(4-aminophenyl)-3-(2,6-difluorophenyl)urea
CID 43469078

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(4-bromophenyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(4-bromophenyl)urea (CID 43469017) is 1-(4-aminophenyl)-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(4-bromophenyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(4-bromophenyl)urea is Nc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(4-bromophenyl)urea?
The InChIKey is JZVMULVJMBXTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,15H2,(H2,16,17,18).
What are the key properties of 1-(4-aminophenyl)-3-(4-bromophenyl)urea?
1-(4-aminophenyl)-3-(4-bromophenyl)urea has a molecular weight of 306.16 g/mol, XLogP of 3.68, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(4-bromophenyl)urea is sourced from PubChem (CID 43469017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).