3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C13H14FN3O2S — CID 107118434

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(SCc2cccc(/C(N)=N/O)c2F)oc1C
InChIInChI=1S/C13H14FN3O2S/c1-7-8(2)19-13(16-7)20-6-9-4-3-5-10(11(9)14)12(15)17-18/h3-5,18H,6H2,1-2H3,(H2,15,17)
InChIKeyJGADPGHMCHKRBE-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.82
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107118434) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107118434
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(SCc2cccc(/C(N)=N/O)c2F)oc1C
InChIInChI=1S/C13H14FN3O2S/c1-7-8(2)19-13(16-7)20-6-9-4-3-5-10(11(9)14)12(15)17-18/h3-5,18H,6H2,1-2H3,(H2,15,17)
InChIKeyJGADPGHMCHKRBE-UHFFFAOYSA-N
XLogP2.82
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.82
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-fluoro-N'-hydroxy-3-(1,3-oxazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107118432
2-fluoro-N'-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118364
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922275
2-fluoro-N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 107118354
N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76933124
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106372819
3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116552
5-fluoro-N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76994451
2-fluoro-N'-hydroxy-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 107116895
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000743

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107118434) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is Cc1nc(SCc2cccc(/C(N)=N/O)c2F)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is JGADPGHMCHKRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7-8(2)19-13(16-7)20-6-9-4-3-5-10(11(9)14)12(15)17-18/h3-5,18H,6H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107118434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).