1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea

C15H12BrN3O — CID 43132948

IUPAC1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C#N)c2)c(Br)c1
InChIInChI=1S/C15H12BrN3O/c1-10-5-6-14(13(16)7-10)19-15(20)18-12-4-2-3-11(8-12)9-17/h2-8H,1H3,(H2,18,19,20)
InChIKeyRMKSHVZHZZDQPK-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.27
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea

1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea (PubChem CID 43132948) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea
PubChem CID43132948
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C#N)c2)c(Br)c1
InChIInChI=1S/C15H12BrN3O/c1-10-5-6-14(13(16)7-10)19-15(20)18-12-4-2-3-11(8-12)9-17/h2-8H,1H3,(H2,18,19,20)
InChIKeyRMKSHVZHZZDQPK-UHFFFAOYSA-N
XLogP4.27
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-(3-chlorophenyl)urea
CID 4549529
1-(2-amino-4-cyanophenyl)-3-(3-methylphenyl)urea
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(2-bromo-4-methylphenyl)-3-(3,5-dimethylphenyl)urea
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1-(2-amino-4-bromophenyl)-3-(3-cyanophenyl)urea
CID 43132937
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CID 108986817
N-(2-bromo-4-methylphenyl)-2-(3-cyanophenoxy)acetamide
CID 2591410
1-(3-cyanophenyl)-3-(2,4-dichlorophenyl)urea
CID 4251822
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932
1-(5-bromo-3-methyl-2-pyridinyl)-3-(3-cyanophenyl)urea
CID 83170863
1-(3-bromophenyl)-3-(2-fluoro-4-methylphenyl)urea
CID 46859946

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea (CID 43132948) is 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea is Cc1ccc(NC(=O)Nc2cccc(C#N)c2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea?
The InChIKey is RMKSHVZHZZDQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-10-5-6-14(13(16)7-10)19-15(20)18-12-4-2-3-11(8-12)9-17/h2-8H,1H3,(H2,18,19,20).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea?
1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea has a molecular weight of 330.19 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea is sourced from PubChem (CID 43132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).