3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea

C16H15BrN2O — CID 108906945

IUPAC3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)N/C=C/c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrN2O/c1-19(15-8-3-2-4-9-15)16(20)18-11-10-13-6-5-7-14(17)12-13/h2-12H,1H3,(H,18,20)/b11-10+
InChIKeyHIXIFYCHHZMJRN-ZHACJKMWSA-N
MW331.21 g/mol
LogP4.27
Rot. Bonds3

About 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea

3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea (PubChem CID 108906945) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea
PubChem CID108906945
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)N/C=C/c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrN2O/c1-19(15-8-3-2-4-9-15)16(20)18-11-10-13-6-5-7-14(17)12-13/h2-12H,1H3,(H,18,20)/b11-10+
InChIKeyHIXIFYCHHZMJRN-ZHACJKMWSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea
CID 108906930
1-(4-hydroxyphenyl)-1-methyl-3-[(E)-2-phenylethenyl]urea
CID 108903288
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
1-methyl-3-(2-methylprop-1-enyl)-1-phenylurea
CID 108909905
3-ethenyl-1-methyl-1-phenylurea
CID 108909168
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108907152
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(2-methylphenyl)methyl]urea
CID 108907123
1-ethyl-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-phenylurea
CID 108906183
N-(3-aminophenyl)-N-[[(E)-2-(4-bromophenyl)ethenyl]carbamoyl]acetamide
CID 108908852
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
CID 108906795
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(2,3-dimethylphenyl)urea
CID 108906906

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea (CID 108906945) is 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea is CN(C(=O)N/C=C/c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea?
The InChIKey is HIXIFYCHHZMJRN-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-19(15-8-3-2-4-9-15)16(20)18-11-10-13-6-5-7-14(17)12-13/h2-12H,1H3,(H,18,20)/b11-10+.
What are the key properties of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea?
3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea has a molecular weight of 331.21 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 108906945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).