5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide

C11H15FN2OS — CID 66138341

IUPAC5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1SC(C)CCO
InChIInChI=1S/C11H15FN2OS/c1-7(4-5-15)16-10-3-2-8(12)6-9(10)11(13)14/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14)
InChIKeyOXWCZOBSHXMODS-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.97
Rot. Bonds5

About 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide

5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 66138341) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
PubChem CID66138341
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1SC(C)CCO
InChIInChI=1S/C11H15FN2OS/c1-7(4-5-15)16-10-3-2-8(12)6-9(10)11(13)14/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14)
InChIKeyOXWCZOBSHXMODS-UHFFFAOYSA-N
XLogP1.97
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide (CID 66138341) is 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1SC(C)CCO.
What is the InChIKey of 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is OXWCZOBSHXMODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-7(4-5-15)16-10-3-2-8(12)6-9(10)11(13)14/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14).
What are the key properties of 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide?
5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 242.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 66138341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).