N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide

C21H22BrFN4O2S — CID 145256777

IUPACN-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C21H22BrFN4O2S/c22-17-12-16(6-7-18(17)23)25-20(26-29)19(28)15-8-10-27(11-9-15)21(30)24-13-14-4-2-1-3-5-14/h1-7,12,15,29H,8-11,13H2,(H,24,30)(H,25,26)
InChIKeyQPXPVWAKFPPAKG-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.95
Rot. Bonds5

About N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide

N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide (PubChem CID 145256777) has the molecular formula C21H22BrFN4O2S and a molecular weight of 493.40 g/mol. Its IUPAC name is N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
PubChem CID145256777
Molecular FormulaC21H22BrFN4O2S
Molecular Weight493.40 g/mol
Exact Mass492.06
IUPAC NameN-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C21H22BrFN4O2S/c22-17-12-16(6-7-18(17)23)25-20(26-29)19(28)15-8-10-27(11-9-15)21(30)24-13-14-4-2-1-3-5-14/h1-7,12,15,29H,8-11,13H2,(H,24,30)(H,25,26)
InChIKeyQPXPVWAKFPPAKG-UHFFFAOYSA-N
XLogP3.95
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 126593163
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 126593602
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-2-oxo-2-[1-(phenylsulfamoyl)piperidin-4-yl]ethanimidamide
CID 162650443
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 145256925
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126593061
2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 126593139
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
CID 126592834
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 126592801
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide?
The IUPAC name of N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide (CID 145256777) is N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide is O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide?
The InChIKey is QPXPVWAKFPPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2S/c22-17-12-16(6-7-18(17)23)25-20(26-29)19(28)15-8-10-27(11-9-15)21(30)24-13-14-4-2-1-3-5-14/h1-7,12,15,29H,8-11,13H2,(H,24,30)(H,25,26).
What are the key properties of N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide?
N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide has a molecular weight of 493.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide is sourced from PubChem (CID 145256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).