3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide

C11H15FN2O2S — CID 77112360

IUPAC3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
SMILESCC(CCO)Sc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C11H15FN2O2S/c1-7(4-5-15)17-10-3-2-8(6-9(10)12)11(13)14-16/h2-3,6-7,15-16H,4-5H2,1H3,(H2,13,14)
InChIKeyGMRBXULWALNHHH-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.78
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 77112360) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
PubChem CID77112360
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
SMILESCC(CCO)Sc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C11H15FN2O2S/c1-7(4-5-15)17-10-3-2-8(6-9(10)12)11(13)14-16/h2-3,6-7,15-16H,4-5H2,1H3,(H2,13,14)
InChIKeyGMRBXULWALNHHH-UHFFFAOYSA-N
XLogP1.78
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide (CID 77112360) is 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide is CC(CCO)Sc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is GMRBXULWALNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-7(4-5-15)17-10-3-2-8(6-9(10)12)11(13)14-16/h2-3,6-7,15-16H,4-5H2,1H3,(H2,13,14).
What are the key properties of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 258.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 77112360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).