3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide

C10H13FN2OS — CID 43658618

IUPAC3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCOC)c(F)c1
InChIInChI=1S/C10H13FN2OS/c1-14-4-5-15-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H3,12,13)
InChIKeyRIWMZKHZMXAFMC-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.85
Rot. Bonds5

About 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide

3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide (PubChem CID 43658618) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
PubChem CID43658618
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC Name3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCOC)c(F)c1
InChIInChI=1S/C10H13FN2OS/c1-14-4-5-15-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H3,12,13)
InChIKeyRIWMZKHZMXAFMC-UHFFFAOYSA-N
XLogP1.85
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide (CID 43658618) is 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCCOC)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is RIWMZKHZMXAFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS/c1-14-4-5-15-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H3,12,13).
What are the key properties of 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide has a molecular weight of 228.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 43658618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).