5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide

C17H23BrN2O2S — CID 17051970

IUPAC5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide
SMILESCC1CCN(C(=S)NC(=O)c2cc(Br)ccc2OC(C)C)CC1
InChIInChI=1S/C17H23BrN2O2S/c1-11(2)22-15-5-4-13(18)10-14(15)16(21)19-17(23)20-8-6-12(3)7-9-20/h4-5,10-12H,6-9H2,1-3H3,(H,19,21,23)
InChIKeyJQGYSVZRQLYOBL-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.98
Rot. Bonds3

About 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide

5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide (PubChem CID 17051970) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide
PubChem CID17051970
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide
SMILESCC1CCN(C(=S)NC(=O)c2cc(Br)ccc2OC(C)C)CC1
InChIInChI=1S/C17H23BrN2O2S/c1-11(2)22-15-5-4-13(18)10-14(15)16(21)19-17(23)20-8-6-12(3)7-9-20/h4-5,10-12H,6-9H2,1-3H3,(H,19,21,23)
InChIKeyJQGYSVZRQLYOBL-UHFFFAOYSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
CID 17353233
5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17052032
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 28587949
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide (CID 17051970) is 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide is CC1CCN(C(=S)NC(=O)c2cc(Br)ccc2OC(C)C)CC1.
What is the InChIKey of 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide?
The InChIKey is JQGYSVZRQLYOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c1-11(2)22-15-5-4-13(18)10-14(15)16(21)19-17(23)20-8-6-12(3)7-9-20/h4-5,10-12H,6-9H2,1-3H3,(H,19,21,23).
What are the key properties of 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide?
5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide has a molecular weight of 399.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).