3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide

C13H10BrFN2OS — CID 82798618

IUPAC3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2ccccc2F)c(Br)c1
InChIInChI=1S/C13H10BrFN2OS/c14-9-7-8(13(16)17-18)5-6-11(9)19-12-4-2-1-3-10(12)15/h1-7,18H,(H2,16,17)
InChIKeyAXJSZUFNOMPOFM-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.83
Rot. Bonds3

About 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide

3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide (PubChem CID 82798618) has the molecular formula C13H10BrFN2OS and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
PubChem CID82798618
Molecular FormulaC13H10BrFN2OS
Molecular Weight341.21 g/mol
Exact Mass339.97
IUPAC Name3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2ccccc2F)c(Br)c1
InChIInChI=1S/C13H10BrFN2OS/c14-9-7-8(13(16)17-18)5-6-11(9)19-12-4-2-1-3-10(12)15/h1-7,18H,(H2,16,17)
InChIKeyAXJSZUFNOMPOFM-UHFFFAOYSA-N
XLogP3.83
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.83
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

3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
4-(2,4-difluorophenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658549
3-bromo-N'-hydroxy-4-thiophen-2-ylsulfanylbenzenecarboximidamide
CID 82800208
3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide
CID 82787052
3-bromo-4-(2-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 82800024
4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43345287
2-(2,5-difluorophenyl)sulfanyl-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79522371
3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 82799691
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
3-fluoro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 61244530
2-(2-bromophenyl)sulfanyl-N'-hydroxy-4-methylbenzenecarboximidamide
CID 55057163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide (CID 82798618) is 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Sc2ccccc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide?
The InChIKey is AXJSZUFNOMPOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2OS/c14-9-7-8(13(16)17-18)5-6-11(9)19-12-4-2-1-3-10(12)15/h1-7,18H,(H2,16,17).
What are the key properties of 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide?
3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide has a molecular weight of 341.21 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82798618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).