2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide

C12H10BrFN2O2S — CID 107780239

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
SMILESCc1occc1Sc1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H10BrFN2O2S/c1-6-8(4-5-18-6)19-9-3-2-7(12(15)16-17)10(13)11(9)14/h2-5,17H,1H3,(H2,15,16)
InChIKeyRXALFOPFXQLUMJ-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.74
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide (PubChem CID 107780239) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
PubChem CID107780239
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
SMILESCc1occc1Sc1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H10BrFN2O2S/c1-6-8(4-5-18-6)19-9-3-2-7(12(15)16-17)10(13)11(9)14/h2-5,17H,1H3,(H2,15,16)
InChIKeyRXALFOPFXQLUMJ-UHFFFAOYSA-N
XLogP3.74
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.74
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 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide (CID 107780239) is 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide is Cc1occc1Sc1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide?
The InChIKey is RXALFOPFXQLUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-6-8(4-5-18-6)19-9-3-2-7(12(15)16-17)10(13)11(9)14/h2-5,17H,1H3,(H2,15,16).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide has a molecular weight of 345.19 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 107780239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).