1-butyl-3-(2,6-dibromo-4-methylphenyl)urea

C12H16Br2N2O — CID 115569894

IUPAC1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
SMILESCCCCNC(=O)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C12H16Br2N2O/c1-3-4-5-15-12(17)16-11-9(13)6-8(2)7-10(11)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17)
InChIKeyNXNJYVXHIIICIA-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.44
Rot. Bonds4

About 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea

1-butyl-3-(2,6-dibromo-4-methylphenyl)urea (PubChem CID 115569894) has the molecular formula C12H16Br2N2O and a molecular weight of 364.08 g/mol. Its IUPAC name is 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
PubChem CID115569894
Molecular FormulaC12H16Br2N2O
Molecular Weight364.08 g/mol
Exact Mass361.96
IUPAC Name1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
SMILESCCCCNC(=O)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C12H16Br2N2O/c1-3-4-5-15-12(17)16-11-9(13)6-8(2)7-10(11)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17)
InChIKeyNXNJYVXHIIICIA-UHFFFAOYSA-N
XLogP4.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
1-(2-bromo-4,6-difluorophenyl)-3-butylurea
CID 113218580
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
1-butyl-3-(5-methyl-3-pyridinyl)urea
CID 103739077
4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001604
1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
CID 79729127
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 113218257
ethyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 60651437
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
The IUPAC name of 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea (CID 115569894) is 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea.
What is the SMILES notation for 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
The canonical SMILES for 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea is CCCCNC(=O)Nc1c(Br)cc(C)cc1Br.
What is the InChIKey of 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
The InChIKey is NXNJYVXHIIICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O/c1-3-4-5-15-12(17)16-11-9(13)6-8(2)7-10(11)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea has a molecular weight of 364.08 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,6-dibromo-4-methylphenyl)urea is sourced from PubChem (CID 115569894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).