2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide

C12H15BrFN3OS — CID 107535827

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
SMILESCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CCSC1
InChIInChI=1S/C12H15BrFN3OS/c1-17(7-4-5-19-6-7)9-3-2-8(12(15)16-18)10(13)11(9)14/h2-3,7,18H,4-6H2,1H3,(H2,15,16)
InChIKeyFQHQEIBLLNHTQI-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.62
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide (PubChem CID 107535827) has the molecular formula C12H15BrFN3OS and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
PubChem CID107535827
Molecular FormulaC12H15BrFN3OS
Molecular Weight348.24 g/mol
Exact Mass347.01
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
SMILESCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CCSC1
InChIInChI=1S/C12H15BrFN3OS/c1-17(7-4-5-19-6-7)9-3-2-8(12(15)16-18)10(13)11(9)14/h2-3,7,18H,4-6H2,1H3,(H2,15,16)
InChIKeyFQHQEIBLLNHTQI-UHFFFAOYSA-N
XLogP2.62
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.62
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-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 43657912
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide (CID 107535827) is 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide is CN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CCSC1.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The InChIKey is FQHQEIBLLNHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3OS/c1-17(7-4-5-19-6-7)9-3-2-8(12(15)16-18)10(13)11(9)14/h2-3,7,18H,4-6H2,1H3,(H2,15,16).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 2.62, 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-[methyl(thiolan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 107535827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).