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

C12H16Br2N2O — CID 113218257

IUPAC1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea
SMILESCc1cc(Br)c(NC(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C12H16Br2N2O/c1-7-5-8(13)10(9(14)6-7)15-11(17)16-12(2,3)4/h5-6H,1-4H3,(H2,15,16,17)
InChIKeySCOVJPYORFRBQN-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.44
Rot. Bonds1

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

1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea (PubChem CID 113218257) has the molecular formula C12H16Br2N2O and a molecular weight of 364.08 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea
PubChem CID113218257
Molecular FormulaC12H16Br2N2O
Molecular Weight364.08 g/mol
Exact Mass361.96
IUPAC Name1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea
SMILESCc1cc(Br)c(NC(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C12H16Br2N2O/c1-7-5-8(13)10(9(14)6-7)15-11(17)16-12(2,3)4/h5-6H,1-4H3,(H2,15,16,17)
InChIKeySCOVJPYORFRBQN-UHFFFAOYSA-N
XLogP4.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
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

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Related Compounds

1-tert-butyl-3-(3,5-dimethylphenyl)urea
CID 6469320
N-(2,6-dibromo-4-methylphenyl)-2,2-dimethylpropanamide
CID 60629516
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]propanoic acid
CID 61266732
methyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 116654064
4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001604
2-amino-N-(2,6-dibromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 76892746
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 115569894
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
N-(2,6-dibromo-4-methylphenyl)-2,2,3,3-tetrafluoropropanamide
CID 114033268
3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
The IUPAC name of 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea (CID 113218257) is 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea is Cc1cc(Br)c(NC(=O)NC(C)(C)C)c(Br)c1.
What is the InChIKey of 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
The InChIKey is SCOVJPYORFRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O/c1-7-5-8(13)10(9(14)6-7)15-11(17)16-12(2,3)4/h5-6H,1-4H3,(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea?
1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea has a molecular weight of 364.08 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea is sourced from PubChem (CID 113218257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).