3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide

C17H23BrN2O2S — CID 17352220

IUPAC3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1Br
InChIInChI=1S/C17H23BrN2O2S/c1-12(2)11-22-15-7-6-13(10-14(15)18)16(21)19-17(23)20-8-4-3-5-9-20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,21,23)
InChIKeyAEOIYACTTNYWSG-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.98
Rot. Bonds4

About 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide

3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide (PubChem CID 17352220) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
PubChem CID17352220
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1Br
InChIInChI=1S/C17H23BrN2O2S/c1-12(2)11-22-15-7-6-13(10-14(15)18)16(21)19-17(23)20-8-4-3-5-9-20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,21,23)
InChIKeyAEOIYACTTNYWSG-UHFFFAOYSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.98
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

ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17352338
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide (CID 17352220) is 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide is CC(C)COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide?
The InChIKey is AEOIYACTTNYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c1-12(2)11-22-15-7-6-13(10-14(15)18)16(21)19-17(23)20-8-4-3-5-9-20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,21,23).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide?
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide has a molecular weight of 399.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 17352220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).