2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide

C16H21BrN2O2S — CID 3381818

IUPAC2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
SMILESCc1cc(OCC(=O)NC(=S)N2CCC(C)CC2)ccc1Br
InChIInChI=1S/C16H21BrN2O2S/c1-11-5-7-19(8-6-11)16(22)18-15(20)10-21-13-3-4-14(17)12(2)9-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20,22)
InChIKeyAIXNOUOHFCJXNV-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.27
Rot. Bonds3

About 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide

2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide (PubChem CID 3381818) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
PubChem CID3381818
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
SMILESCc1cc(OCC(=O)NC(=S)N2CCC(C)CC2)ccc1Br
InChIInChI=1S/C16H21BrN2O2S/c1-11-5-7-19(8-6-11)16(22)18-15(20)10-21-13-3-4-14(17)12(2)9-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20,22)
InChIKeyAIXNOUOHFCJXNV-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.27
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

N-(4-methylpiperidine-1-carbothioyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188067
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 730217
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
2-(2-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 920715
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
2-(4-bromo-3-methylphenoxy)-N-(oxan-4-yl)acetamide
CID 81301243
4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide
CID 19188795
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide (CID 3381818) is 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide is Cc1cc(OCC(=O)NC(=S)N2CCC(C)CC2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide?
The InChIKey is AIXNOUOHFCJXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-11-5-7-19(8-6-11)16(22)18-15(20)10-21-13-3-4-14(17)12(2)9-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20,22).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide?
2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide has a molecular weight of 385.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide is sourced from PubChem (CID 3381818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).