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

C16H16BrIN2O — CID 108900513

IUPAC1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea
SMILESCc1cc(I)ccc1NC(=O)NCCc1ccccc1Br
InChIInChI=1S/C16H16BrIN2O/c1-11-10-13(18)6-7-15(11)20-16(21)19-9-8-12-4-2-3-5-14(12)17/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyKRXBIVUXMNFRND-UHFFFAOYSA-N
MW459.13 g/mol
LogP4.73
Rot. Bonds4

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

1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea (PubChem CID 108900513) has the molecular formula C16H16BrIN2O and a molecular weight of 459.13 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea
PubChem CID108900513
Molecular FormulaC16H16BrIN2O
Molecular Weight459.13 g/mol
Exact Mass457.95
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea
SMILESCc1cc(I)ccc1NC(=O)NCCc1ccccc1Br
InChIInChI=1S/C16H16BrIN2O/c1-11-10-13(18)6-7-15(11)20-16(21)19-9-8-12-4-2-3-5-14(12)17/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyKRXBIVUXMNFRND-UHFFFAOYSA-N
XLogP4.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 54.73
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-chloro-2-methylphenyl)urea
CID 108900542
1-(4-iodo-2-methylphenyl)-3-(2-phenylethyl)urea
CID 47186088
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
CID 108900609
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-(3-hydroxypropyl)-3-(4-iodo-2-methylphenyl)urea
CID 119026718
1-(2-bromophenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52590743
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-bromo-4-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52543091
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodo-2-methylphenyl)urea
CID 108889428
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea (CID 108900513) is 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea is Cc1cc(I)ccc1NC(=O)NCCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea?
The InChIKey is KRXBIVUXMNFRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIN2O/c1-11-10-13(18)6-7-15(11)20-16(21)19-9-8-12-4-2-3-5-14(12)17/h2-7,10H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea?
1-[2-(2-bromophenyl)ethyl]-3-(4-iodo-2-methylphenyl)urea has a molecular weight of 459.13 g/mol, XLogP of 4.73, 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-iodo-2-methylphenyl)urea is sourced from PubChem (CID 108900513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).