3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

C11H15FN2O2S — CID 77112677

IUPAC3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C11H15FN2O2S/c1-7(5-15)6-17-10-3-2-8(4-9(10)12)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14)
InChIKeyZMOOWZMIVQBCHI-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.64
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (PubChem CID 77112677) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
PubChem CID77112677
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C11H15FN2O2S/c1-7(5-15)6-17-10-3-2-8(4-9(10)12)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14)
InChIKeyZMOOWZMIVQBCHI-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (CID 77112677) is 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is CC(CO)CSc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The InChIKey is ZMOOWZMIVQBCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-7(5-15)6-17-10-3-2-8(4-9(10)12)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide has a molecular weight of 258.32 g/mol, XLogP of 1.64, 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-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 77112677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).