4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

C15H15FN2OS — CID 43187659

IUPAC4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CSCc2ccccc2)c(F)c1
InChIInChI=1S/C15H15FN2OS/c16-14-8-12(15(17)18-19)6-7-13(14)10-20-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H2,17,18)
InChIKeyALKMKCJKIZLAAL-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.35
Rot. Bonds5

About 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43187659) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43187659
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CSCc2ccccc2)c(F)c1
InChIInChI=1S/C15H15FN2OS/c16-14-8-12(15(17)18-19)6-7-13(14)10-20-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H2,17,18)
InChIKeyALKMKCJKIZLAAL-UHFFFAOYSA-N
XLogP3.35
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.35
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-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43187659) is 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(CSCc2ccccc2)c(F)c1.
What is the InChIKey of 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is ALKMKCJKIZLAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c16-14-8-12(15(17)18-19)6-7-13(14)10-20-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H2,17,18).
What are the key properties of 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 290.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43187659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).