3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide

C13H20FN3O2S — CID 106161778

IUPAC3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCSC(CO)C(C)NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2S/c1-8(12(7-18)20-2)16-6-10-4-3-9(5-11(10)14)13(15)17-19/h3-5,8,12,16,18-19H,6-7H2,1-2H3,(H2,15,17)
InChIKeyLVVVEUDMYQXTRB-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds7

About 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 106161778) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID106161778
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCSC(CO)C(C)NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2S/c1-8(12(7-18)20-2)16-6-10-4-3-9(5-11(10)14)13(15)17-19/h3-5,8,12,16,18-19H,6-7H2,1-2H3,(H2,15,17)
InChIKeyLVVVEUDMYQXTRB-UHFFFAOYSA-N
XLogP1.12
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.12
H-Bond Donors ≤ 54
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

3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399365
3-fluoro-N'-hydroxy-4-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
CID 43296701
3-Fluoro-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 54994132
3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 54995052
3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 64329345
3-fluoro-N'-hydroxy-4-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 64330181
3-fluoro-N'-hydroxy-4-[(3-methylsulfanylpropylamino)methyl]benzenecarboximidamide
CID 64331960
3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 76205414
3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 76911100
3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 76911143
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylsulfanylacetamide
CID 77021667
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylsulfanylpropanamide
CID 77021691

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide (CID 106161778) is 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide is CSC(CO)C(C)NCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is LVVVEUDMYQXTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-8(12(7-18)20-2)16-6-10-4-3-9(5-11(10)14)13(15)17-19/h3-5,8,12,16,18-19H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 301.39 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106161778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).