3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide

C12H12FN3O2S — CID 106922728

IUPAC3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1coc(SCc2ccc(/C(N)=N/O)cc2F)n1
InChIInChI=1S/C12H12FN3O2S/c1-7-5-18-12(15-7)19-6-9-3-2-8(4-10(9)13)11(14)16-17/h2-5,17H,6H2,1H3,(H2,14,16)
InChIKeyLOZBZTXJAUKVCA-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.51
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 106922728) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID106922728
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1coc(SCc2ccc(/C(N)=N/O)cc2F)n1
InChIInChI=1S/C12H12FN3O2S/c1-7-5-18-12(15-7)19-6-9-3-2-8(4-10(9)13)11(14)16-17/h2-5,17H,6H2,1H3,(H2,14,16)
InChIKeyLOZBZTXJAUKVCA-UHFFFAOYSA-N
XLogP2.51
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106921284
2-(3-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106921967
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921977
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921979
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921988
1-(2-Fluorophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106922016
1-(2-Fluorophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-2-amine
CID 106922019
1-(4-Fluorophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106922037
2-(2-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106922044
1-(3-Fluorophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106922062
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922065

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 106922728) is 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide is Cc1coc(SCc2ccc(/C(N)=N/O)cc2F)n1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is LOZBZTXJAUKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-5-18-12(15-7)19-6-9-3-2-8(4-10(9)13)11(14)16-17/h2-5,17H,6H2,1H3,(H2,14,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 281.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 106922728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).