2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H14BrFN2OS — CID 107537009

IUPAC2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2CCCC2)c(F)c1Br
InChIInChI=1S/C12H14BrFN2OS/c13-10-8(12(15)16-17)5-6-9(11(10)14)18-7-3-1-2-4-7/h5-7,17H,1-4H2,(H2,15,16)
InChIKeyCXMFXDDWBSVEEX-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.72
Rot. Bonds3

About 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107537009) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107537009
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC Name2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2CCCC2)c(F)c1Br
InChIInChI=1S/C12H14BrFN2OS/c13-10-8(12(15)16-17)5-6-9(11(10)14)18-7-3-1-2-4-7/h5-7,17H,1-4H2,(H2,15,16)
InChIKeyCXMFXDDWBSVEEX-UHFFFAOYSA-N
XLogP3.72
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107279873
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536968
2-bromo-4-(2-ethylcyclohexyl)oxy-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536138
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 107536991
2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107536051
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
2-bromo-4-(3-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535843
2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 107535981
2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 107537006
2-bromo-3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 107536167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107537009) is 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(SC2CCCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is CXMFXDDWBSVEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c13-10-8(12(15)16-17)5-6-9(11(10)14)18-7-3-1-2-4-7/h5-7,17H,1-4H2,(H2,15,16).
What are the key properties of 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 333.23 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107537009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).