3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

C13H13FN2O2S — CID 107780316

IUPAC3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1occc1SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H13FN2O2S/c1-8-12(4-5-18-8)19-7-10-3-2-9(6-11(10)14)13(15)16-17/h2-6,17H,7H2,1H3,(H2,15,16)
InChIKeyCILMVDRPKWZGFX-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.11
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107780316) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107780316
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1occc1SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H13FN2O2S/c1-8-12(4-5-18-8)19-7-10-3-2-9(6-11(10)14)13(15)16-17/h2-6,17H,7H2,1H3,(H2,15,16)
InChIKeyCILMVDRPKWZGFX-UHFFFAOYSA-N
XLogP3.11
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 107780316) is 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is Cc1occc1SCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is CILMVDRPKWZGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-12(4-5-18-8)19-7-10-3-2-9(6-11(10)14)13(15)16-17/h2-6,17H,7H2,1H3,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 280.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107780316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).