1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea

C11H13BrN2O — CID 84527152

IUPAC1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C11H13BrN2O/c1-3-4-13-11(15)14-10-6-8(2)5-9(12)7-10/h3,5-7H,1,4H2,2H3,(H2,13,14,15)
InChIKeyFLTGLAQWPGJHIJ-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.07
Rot. Bonds3

About 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea

1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea (PubChem CID 84527152) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
PubChem CID84527152
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C11H13BrN2O/c1-3-4-13-11(15)14-10-6-8(2)5-9(12)7-10/h3,5-7H,1,4H2,2H3,(H2,13,14,15)
InChIKeyFLTGLAQWPGJHIJ-UHFFFAOYSA-N
XLogP3.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61193523
1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
1-(2,5-dibromophenyl)-3-prop-2-enylurea
CID 47033525
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea (CID 84527152) is 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea is C=CCNC(=O)Nc1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea?
The InChIKey is FLTGLAQWPGJHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-3-4-13-11(15)14-10-6-8(2)5-9(12)7-10/h3,5-7H,1,4H2,2H3,(H2,13,14,15).
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea?
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea has a molecular weight of 269.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea is sourced from PubChem (CID 84527152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).