1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea

C11H12BrN3O — CID 108864921

IUPAC1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
SMILESN#CCNC(=O)NCCc1ccccc1Br
InChIInChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)5-7-14-11(16)15-8-6-13/h1-4H,5,7-8H2,(H2,14,15,16)
InChIKeyULOFWLWRAKIASS-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea

1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea (PubChem CID 108864921) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
PubChem CID108864921
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
SMILESN#CCNC(=O)NCCc1ccccc1Br
InChIInChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)5-7-14-11(16)15-8-6-13/h1-4H,5,7-8H2,(H2,14,15,16)
InChIKeyULOFWLWRAKIASS-UHFFFAOYSA-N
XLogP1.81
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863
1-[2-(2-bromophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911211
1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
CID 108914513
methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
CID 115174690
4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide
CID 61401918
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea (CID 108864921) is 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea is N#CCNC(=O)NCCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea?
The InChIKey is ULOFWLWRAKIASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)5-7-14-11(16)15-8-6-13/h1-4H,5,7-8H2,(H2,14,15,16).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea?
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea has a molecular weight of 282.14 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea is sourced from PubChem (CID 108864921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).