1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea

C20H15BrI2N2O — CID 11498260

IUPAC1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC(c1ccc(I)cc1)c1ccc(I)cc1
InChIInChI=1S/C20H15BrI2N2O/c21-15-5-11-18(12-6-15)24-20(26)25-19(13-1-7-16(22)8-2-13)14-3-9-17(23)10-4-14/h1-12,19H,(H2,24,25,26)
InChIKeyALTGZVPJBKOZHG-UHFFFAOYSA-N
MW633.07 g/mol
LogP6.57
Rot. Bonds4

About 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea

1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea (PubChem CID 11498260) has the molecular formula C20H15BrI2N2O and a molecular weight of 633.07 g/mol. Its IUPAC name is 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea
PubChem CID11498260
Molecular FormulaC20H15BrI2N2O
Molecular Weight633.07 g/mol
Exact Mass631.85
IUPAC Name1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC(c1ccc(I)cc1)c1ccc(I)cc1
InChIInChI=1S/C20H15BrI2N2O/c21-15-5-11-18(12-6-15)24-20(26)25-19(13-1-7-16(22)8-2-13)14-3-9-17(23)10-4-14/h1-12,19H,(H2,24,25,26)
InChIKeyALTGZVPJBKOZHG-UHFFFAOYSA-N
XLogP6.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.07
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea (CID 11498260) is 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea is O=C(Nc1ccc(Br)cc1)NC(c1ccc(I)cc1)c1ccc(I)cc1.
What is the InChIKey of 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea?
The InChIKey is ALTGZVPJBKOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrI2N2O/c21-15-5-11-18(12-6-15)24-20(26)25-19(13-1-7-16(22)8-2-13)14-3-9-17(23)10-4-14/h1-12,19H,(H2,24,25,26).
What are the key properties of 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea?
1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea has a molecular weight of 633.07 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 11498260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).