2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide

C14H11BrClN3O2S — CID 1015243

IUPAC2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccccn1
InChIInChI=1S/C14H11BrClN3O2S/c15-9-4-5-11(10(16)7-9)21-8-13(20)19-14(22)18-12-3-1-2-6-17-12/h1-7H,8H2,(H2,17,18,19,20,22)
InChIKeyWMVHPPVSUCMZIB-UHFFFAOYSA-N
MW400.69 g/mol
LogP3.39
Rot. Bonds4

About 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide

2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide (PubChem CID 1015243) has the molecular formula C14H11BrClN3O2S and a molecular weight of 400.69 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide
PubChem CID1015243
Molecular FormulaC14H11BrClN3O2S
Molecular Weight400.69 g/mol
Exact Mass398.94
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccccn1
InChIInChI=1S/C14H11BrClN3O2S/c15-9-4-5-11(10(16)7-9)21-8-13(20)19-14(22)18-12-3-1-2-6-17-12/h1-7H,8H2,(H2,17,18,19,20,22)
InChIKeyWMVHPPVSUCMZIB-UHFFFAOYSA-N
XLogP3.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide (CID 1015243) is 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide is O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccccn1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide?
The InChIKey is WMVHPPVSUCMZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3O2S/c15-9-4-5-11(10(16)7-9)21-8-13(20)19-14(22)18-12-3-1-2-6-17-12/h1-7H,8H2,(H2,17,18,19,20,22).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide?
2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide has a molecular weight of 400.69 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide is sourced from PubChem (CID 1015243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).