1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea

C15H14BrIN2O — CID 108900609

IUPAC1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
SMILESO=C(NCCc1ccccc1Br)Nc1ccc(I)cc1
InChIInChI=1S/C15H14BrIN2O/c16-14-4-2-1-3-11(14)9-10-18-15(20)19-13-7-5-12(17)6-8-13/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyNCWBMMZQNLSORZ-UHFFFAOYSA-N
MW445.10 g/mol
LogP4.42
Rot. Bonds4

About 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea

1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea (PubChem CID 108900609) has the molecular formula C15H14BrIN2O and a molecular weight of 445.10 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
PubChem CID108900609
Molecular FormulaC15H14BrIN2O
Molecular Weight445.10 g/mol
Exact Mass443.93
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
SMILESO=C(NCCc1ccccc1Br)Nc1ccc(I)cc1
InChIInChI=1S/C15H14BrIN2O/c16-14-4-2-1-3-11(14)9-10-18-15(20)19-13-7-5-12(17)6-8-13/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyNCWBMMZQNLSORZ-UHFFFAOYSA-N
XLogP4.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.10
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 108868699
1-[2-(2-bromophenyl)ethyl]-3-(4-phenoxyphenyl)urea
CID 108900492
1-[2-(2-bromophenyl)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 108900589
1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea
CID 108900513
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea (CID 108900609) is 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea is O=C(NCCc1ccccc1Br)Nc1ccc(I)cc1.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea?
The InChIKey is NCWBMMZQNLSORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIN2O/c16-14-4-2-1-3-11(14)9-10-18-15(20)19-13-7-5-12(17)6-8-13/h1-8H,9-10H2,(H2,18,19,20).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea?
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea has a molecular weight of 445.10 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea is sourced from PubChem (CID 108900609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).