4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H12BrFN2OS — CID 43345287

IUPAC4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CSc2ccccc2Br)c(F)c1
InChIInChI=1S/C14H12BrFN2OS/c15-11-3-1-2-4-13(11)20-8-10-6-5-9(7-12(10)16)14(17)18-19/h1-7,19H,8H2,(H2,17,18)
InChIKeyDTYMDDYSAICWKA-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.97
Rot. Bonds4

About 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43345287) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43345287
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CSc2ccccc2Br)c(F)c1
InChIInChI=1S/C14H12BrFN2OS/c15-11-3-1-2-4-13(11)20-8-10-6-5-9(7-12(10)16)14(17)18-19/h1-7,19H,8H2,(H2,17,18)
InChIKeyDTYMDDYSAICWKA-UHFFFAOYSA-N
XLogP3.97
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.97
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-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82798618
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 81287052
3-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 102668464
4-[(3-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107635822
4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76943324
3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide
CID 61385264
3-fluoro-N'-hydroxy-4-(phenoxymethyl)benzenecarboximidamide
CID 24708255
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43345287) is 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(CSc2ccccc2Br)c(F)c1.
What is the InChIKey of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is DTYMDDYSAICWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c15-11-3-1-2-4-13(11)20-8-10-6-5-9(7-12(10)16)14(17)18-19/h1-7,19H,8H2,(H2,17,18).
What are the key properties of 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 355.23 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43345287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).