2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide

C18H18Br2N2O2S — CID 3326021

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide
SMILESCCN(C(=S)NC(=O)COc1c(C)cc(Br)cc1Br)c1ccccc1
InChIInChI=1S/C18H18Br2N2O2S/c1-3-22(14-7-5-4-6-8-14)18(25)21-16(23)11-24-17-12(2)9-13(19)10-15(17)20/h4-10H,3,11H2,1-2H3,(H,21,23,25)
InChIKeyXSBAGZAGBGKXTF-UHFFFAOYSA-N
MW486.23 g/mol
LogP4.83
Rot. Bonds5

About 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide (PubChem CID 3326021) has the molecular formula C18H18Br2N2O2S and a molecular weight of 486.23 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide
PubChem CID3326021
Molecular FormulaC18H18Br2N2O2S
Molecular Weight486.23 g/mol
Exact Mass483.95
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide
SMILESCCN(C(=S)NC(=O)COc1c(C)cc(Br)cc1Br)c1ccccc1
InChIInChI=1S/C18H18Br2N2O2S/c1-3-22(14-7-5-4-6-8-14)18(25)21-16(23)11-24-17-12(2)9-13(19)10-15(17)20/h4-10H,3,11H2,1-2H3,(H,21,23,25)
InChIKeyXSBAGZAGBGKXTF-UHFFFAOYSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.23
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17186649
N-[ethyl(phenyl)carbamothioyl]-2-phenoxyacetamide
CID 3320156
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
2-(2-chlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide
CID 3326115
2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 3357985
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
2-(2,4-dibromo-6-methylphenoxy)-N-(1-phenylpropyl)acetamide
CID 43911505
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362720
2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 3362727
N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504840

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide (CID 3326021) is 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide is CCN(C(=S)NC(=O)COc1c(C)cc(Br)cc1Br)c1ccccc1.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide?
The InChIKey is XSBAGZAGBGKXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O2S/c1-3-22(14-7-5-4-6-8-14)18(25)21-16(23)11-24-17-12(2)9-13(19)10-15(17)20/h4-10H,3,11H2,1-2H3,(H,21,23,25).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide has a molecular weight of 486.23 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3326021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).