3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

C13H13FN2OS — CID 114000768

IUPAC3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)cc(CSc2ccoc2C)c1
InChIInChI=1S/C13H13FN2OS/c1-8-12(2-3-17-8)18-7-9-4-10(13(15)16)6-11(14)5-9/h2-6H,7H2,1H3,(H3,15,16)
InChIKeyGVBQSDVZGWGDID-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.30
Rot. Bonds4

About 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide

3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 114000768) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID114000768
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)cc(CSc2ccoc2C)c1
InChIInChI=1S/C13H13FN2OS/c1-8-12(2-3-17-8)18-7-9-4-10(13(15)16)6-11(14)5-9/h2-6H,7H2,1H3,(H3,15,16)
InChIKeyGVBQSDVZGWGDID-UHFFFAOYSA-N
XLogP3.30
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 114000768) is 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)cc(CSc2ccoc2C)c1.
What is the InChIKey of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is GVBQSDVZGWGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-8-12(2-3-17-8)18-7-9-4-10(13(15)16)6-11(14)5-9/h2-6H,7H2,1H3,(H3,15,16).
What are the key properties of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 264.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 114000768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).