1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea

C15H14BrN3O — CID 108903794

IUPAC1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
SMILESCc1ccccc1/C=C/NC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C15H14BrN3O/c1-11-4-2-3-5-12(11)8-9-17-15(20)19-14-7-6-13(16)10-18-14/h2-10H,1H3,(H2,17,18,19,20)/b9-8+
InChIKeyQUVOWGRFBGXJAC-CMDGGOBGSA-N
MW332.20 g/mol
LogP3.94
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea

1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea (PubChem CID 108903794) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
PubChem CID108903794
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
SMILESCc1ccccc1/C=C/NC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C15H14BrN3O/c1-11-4-2-3-5-12(11)8-9-17-15(20)19-14-7-6-13(16)10-18-14/h2-10H,1H3,(H2,17,18,19,20)/b9-8+
InChIKeyQUVOWGRFBGXJAC-CMDGGOBGSA-N
XLogP3.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylamino)pyridine
CID 23362
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
1-(3-Methyl-pyridin-2-YL)-3-phenyl-urea
CID 790718
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 2429552
Acetamide, N-((3-(2-((((5-bromo-2-pyridinyl)amino)thioxomethyl)amino)ethyl)-2,4-difluorophenyl)methyl)-
CID 3001146
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
CID 3003667
HI-240
CID 3001767
N-[2-(3-Fluorophenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea
CID 3001770
1-(4-Bromophenyl)-3-(pyridin-3-ylmethyl)urea
CID 4454833
1-(5-Bromopyridin-2-yl)-3-{2-[3-(dimethylamino)-2,6-difluorophenyl]ethyl}urea
CID 469200
PETT deriv. 6
CID 492697

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea (CID 108903794) is 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea is Cc1ccccc1/C=C/NC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea?
The InChIKey is QUVOWGRFBGXJAC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-11-4-2-3-5-12(11)8-9-17-15(20)19-14-7-6-13(16)10-18-14/h2-10H,1H3,(H2,17,18,19,20)/b9-8+.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea?
1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea has a molecular weight of 332.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea is sourced from PubChem (CID 108903794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).