3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide

C8H9FN2OS — CID 76644650

IUPAC3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
SMILESCSc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C8H9FN2OS/c1-13-7-3-2-5(4-6(7)9)8(10)11-12/h2-4,12H,1H3,(H2,10,11)
InChIKeyPQFJVNYIOHAUSZ-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.64
Rot. Bonds2

About 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide

3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide (PubChem CID 76644650) has the molecular formula C8H9FN2OS and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
PubChem CID76644650
Molecular FormulaC8H9FN2OS
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
SMILESCSc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C8H9FN2OS/c1-13-7-3-2-5(4-6(7)9)8(10)11-12/h2-4,12H,1H3,(H2,10,11)
InChIKeyPQFJVNYIOHAUSZ-UHFFFAOYSA-N
XLogP1.64
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.64
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 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide (CID 76644650) is 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide is CSc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
The InChIKey is PQFJVNYIOHAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2OS/c1-13-7-3-2-5(4-6(7)9)8(10)11-12/h2-4,12H,1H3,(H2,10,11).
What are the key properties of 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide has a molecular weight of 200.24 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 76644650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).