N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide

C17H18BrN3O2S — CID 1287250

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1
InChIInChI=1S/C17H18BrN3O2S/c1-3-12-4-6-13(7-5-12)23-10-16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyHZESPRDRWVTGIR-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.61
Rot. Bonds5

About N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide (PubChem CID 1287250) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide
PubChem CID1287250
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1
InChIInChI=1S/C17H18BrN3O2S/c1-3-12-4-6-13(7-5-12)23-10-16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyHZESPRDRWVTGIR-UHFFFAOYSA-N
XLogP3.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.61
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 N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide (CID 1287250) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide?
The InChIKey is HZESPRDRWVTGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-3-12-4-6-13(7-5-12)23-10-16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 408.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 1287250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).