3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide

C12H15FN2OS — CID 55140143

IUPAC3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C12H15FN2OS/c13-10-7-8(12(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H3,14,15)
InChIKeyWQAMZNSKXOAECC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.38
Rot. Bonds3

About 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide

3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide (PubChem CID 55140143) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide
PubChem CID55140143
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C12H15FN2OS/c13-10-7-8(12(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H3,14,15)
InChIKeyWQAMZNSKXOAECC-UHFFFAOYSA-N
XLogP2.38
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
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 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide (CID 55140143) is 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The InChIKey is WQAMZNSKXOAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-10-7-8(12(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H3,14,15).
What are the key properties of 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide?
3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide has a molecular weight of 254.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 55140143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).