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

C12H12FN3O2S — CID 106922673

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(Sc2ccc(/C(N)=N/O)cc2F)oc1C
InChIInChI=1S/C12H12FN3O2S/c1-6-7(2)18-12(15-6)19-10-4-3-8(5-9(10)13)11(14)16-17/h3-5,17H,1-2H3,(H2,14,16)
InChIKeyUBTVJUKXRHLEOZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.68
Rot. Bonds3

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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 106922673) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID106922673
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(Sc2ccc(/C(N)=N/O)cc2F)oc1C
InChIInChI=1S/C12H12FN3O2S/c1-6-7(2)18-12(15-6)19-10-4-3-8(5-9(10)13)11(14)16-17/h3-5,17H,1-2H3,(H2,14,16)
InChIKeyUBTVJUKXRHLEOZ-UHFFFAOYSA-N
XLogP2.68
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.68
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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 113228227
4-(2,4-difluorophenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658549
3-fluoro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 61244530
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986849
4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77024995
3-fluoro-N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76975642
ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924173
4-(difluoromethoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666402
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658551
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107118434
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 106922667

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 106922673) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is Cc1nc(Sc2ccc(/C(N)=N/O)cc2F)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is UBTVJUKXRHLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-6-7(2)18-12(15-6)19-10-4-3-8(5-9(10)13)11(14)16-17/h3-5,17H,1-2H3,(H2,14,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 281.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106922673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).