4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H13FN2OS — CID 43658473

IUPAC4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C14H13FN2OS/c15-12-8-11(14(16)17-18)6-7-13(12)19-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,16,17)
InChIKeyLHVXHBUIICKRJE-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.21
Rot. Bonds4

About 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide

4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43658473) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43658473
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C14H13FN2OS/c15-12-8-11(14(16)17-18)6-7-13(12)19-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,16,17)
InChIKeyLHVXHBUIICKRJE-UHFFFAOYSA-N
XLogP3.21
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.21
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'}, {'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 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43658473) is 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(SCc2ccccc2)c(F)c1.
What is the InChIKey of 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is LHVXHBUIICKRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-12-8-11(14(16)17-18)6-7-13(12)19-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,16,17).
What are the key properties of 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 276.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).