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

C13H13FN2O2S — CID 107780317

IUPAC2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1occc1SCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C13H13FN2O2S/c1-8-11(5-6-18-8)19-7-9-3-2-4-10(12(9)14)13(15)16-17/h2-6,17H,7H2,1H3,(H2,15,16)
InChIKeyDRBWYYXCKYMQMD-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.11
Rot. Bonds4

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

2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107780317) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107780317
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1occc1SCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C13H13FN2O2S/c1-8-11(5-6-18-8)19-7-9-3-2-4-10(12(9)14)13(15)16-17/h2-6,17H,7H2,1H3,(H2,15,16)
InChIKeyDRBWYYXCKYMQMD-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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Related Compounds

[4-Fluoro-3-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine
CID 43529794
[3-Fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine
CID 81544333
3,5-difluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780236
2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780239
N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 107780249
N'-hydroxy-5-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 107780259
N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 107780271
5-fluoro-N'-hydroxy-2-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780274
3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780316
5-fluoro-N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780326
3-fluoro-N'-hydroxy-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780333
2-Fluoro-6-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780385

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 107780317) is 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is Cc1occc1SCc1cccc(/C(N)=N/O)c1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is DRBWYYXCKYMQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-11(5-6-18-8)19-7-9-3-2-4-10(12(9)14)13(15)16-17/h2-6,17H,7H2,1H3,(H2,15,16).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(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 2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107780317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).