2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide

C15H11Br2ClN2O3S — CID 5259058

IUPAC2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H11Br2ClN2O3S/c16-9-5-8(6-10(17)14(9)22)19-15(24)20-13(21)7-23-12-4-2-1-3-11(12)18/h1-6,22H,7H2,(H2,19,20,21,24)
InChIKeyUICNIPMANLXCDF-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.46
Rot. Bonds4

About 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide

2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide (PubChem CID 5259058) has the molecular formula C15H11Br2ClN2O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
PubChem CID5259058
Molecular FormulaC15H11Br2ClN2O3S
Molecular Weight494.59 g/mol
Exact Mass491.85
IUPAC Name2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H11Br2ClN2O3S/c16-9-5-8(6-10(17)14(9)22)19-15(24)20-13(21)7-23-12-4-2-1-3-11(12)18/h1-6,22H,7H2,(H2,19,20,21,24)
InChIKeyUICNIPMANLXCDF-UHFFFAOYSA-N
XLogP4.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 5241257
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide
CID 5153630
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
N-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 3544904
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide (CID 5259058) is 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide is O=C(COc1ccccc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
The InChIKey is UICNIPMANLXCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2ClN2O3S/c16-9-5-8(6-10(17)14(9)22)19-15(24)20-13(21)7-23-12-4-2-1-3-11(12)18/h1-6,22H,7H2,(H2,19,20,21,24).
What are the key properties of 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide has a molecular weight of 494.59 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5259058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).