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

C15H13BrClN3O2S — CID 2006905

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide
SMILESCc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C15H13BrClN3O2S/c1-9-12(16)6-7-13(18-9)19-15(23)20-14(21)8-22-11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H2,18,19,20,21,23)
InChIKeySFYXYBQQURHMSV-UHFFFAOYSA-N
MW414.71 g/mol
LogP3.70
Rot. Bonds4

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

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 2006905) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide
PubChem CID2006905
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide
SMILESCc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C15H13BrClN3O2S/c1-9-12(16)6-7-13(18-9)19-15(23)20-14(21)8-22-11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H2,18,19,20,21,23)
InChIKeySFYXYBQQURHMSV-UHFFFAOYSA-N
XLogP3.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N-(6-methylpyridin-2-yl)acetamide
CID 795956
2-(4-bromo-2-chlorophenoxy)-N-(pyridin-2-ylcarbamothioyl)acetamide
CID 1015243
N-(5-bromo-6-methyl-2-pyridinyl)-N'-[(4-methylphenoxy)acetyl]thiourea
CID 1017484
N-[(5-bromo-6-methylpyridin-2-yl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 1256383
N-((5-bromopyridin-2-yl)carbamothioyl)-2-phenoxyacetamide
CID 1870401
2-(4-chlorophenoxy)-N-(4,6-dimethylpyridin-2-yl)acetamide
CID 295299
N-[(5-bromo-6-methylpyridin-2-yl)carbamothioyl]-2-(2-chlorophenoxy)acetamide
CID 2958808
N-[(5-bromo-6-methylpyridin-2-yl)carbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 1287250
Cambridge id 6191107
CID 875629
N-(5-bromopyridin-2-yl)-2-(4-chlorophenoxy)acetamide
CID 673988
2-(4-chlorophenoxy)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 697465
2-(4-chloro-3-methylphenoxy)-N-(6-methylpyridin-2-yl)acetamide
CID 728258

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide (CID 2006905) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide is Cc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is SFYXYBQQURHMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c1-9-12(16)6-7-13(18-9)19-15(23)20-14(21)8-22-11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H2,18,19,20,21,23).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 414.71 g/mol, XLogP of 3.70, 4 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-chlorophenoxy)acetamide is sourced from PubChem (CID 2006905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).