4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide

C13H17F2N3OS — CID 104874523

IUPAC4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1SCCN(c2c(F)cc(C(N)=NO)cc2F)C1C
InChIInChI=1S/C13H17F2N3OS/c1-7-8(2)20-4-3-18(7)12-10(14)5-9(6-11(12)15)13(16)17-19/h5-8,19H,3-4H2,1-2H3,(H2,16,17)
InChIKeyXWAMCSKKUIDNDL-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.39
Rot. Bonds2

About 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide

4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 104874523) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID104874523
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1SCCN(c2c(F)cc(C(N)=NO)cc2F)C1C
InChIInChI=1S/C13H17F2N3OS/c1-7-8(2)20-4-3-18(7)12-10(14)5-9(6-11(12)15)13(16)17-19/h5-8,19H,3-4H2,1-2H3,(H2,16,17)
InChIKeyXWAMCSKKUIDNDL-UHFFFAOYSA-N
XLogP2.39
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide
CID 102781366
4-(2,3-dimethylthiomorpholin-4-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136929458
4-(4-ethylazepan-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286775
(1S)-1-[4-(2,3-dimethylthiomorpholin-4-yl)-3-fluorophenyl]ethanol
CID 104874581
(1R)-1-[2-(2,3-dimethylthiomorpholin-4-yl)-5-fluoro-4-methylphenyl]ethanamine
CID 104874555
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830
4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76936229
2-[2-(2,3-dimethylthiomorpholin-4-yl)-6-fluorophenyl]ethanamine
CID 114066084
(1S)-1-[2-(2,3-dimethylthiomorpholin-4-yl)-6-fluorophenyl]ethanol
CID 104874566
4-(2,6-dimethylthiomorpholin-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77020685
2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
CID 129386894

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide (CID 104874523) is 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide is CC1SCCN(c2c(F)cc(C(N)=NO)cc2F)C1C.
What is the InChIKey of 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is XWAMCSKKUIDNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-7-8(2)20-4-3-18(7)12-10(14)5-9(6-11(12)15)13(16)17-19/h5-8,19H,3-4H2,1-2H3,(H2,16,17).
What are the key properties of 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 301.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 104874523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).