2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C14H15BrFN3OS — CID 76994242

IUPAC2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1csc(Br)c1)Cc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C14H15BrFN3OS/c1-19(6-9-4-13(15)21-8-9)7-10-2-3-11(16)5-12(10)14(17)18-20/h2-5,8,20H,6-7H2,1H3,(H2,17,18)
InChIKeyFLJIXKUMBZPQBX-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.38
Rot. Bonds5

About 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 76994242) has the molecular formula C14H15BrFN3OS and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID76994242
Molecular FormulaC14H15BrFN3OS
Molecular Weight372.26 g/mol
Exact Mass371.01
IUPAC Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1csc(Br)c1)Cc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C14H15BrFN3OS/c1-19(6-9-4-13(15)21-8-9)7-10-2-3-11(16)5-12(10)14(17)18-20/h2-5,8,20H,6-7H2,1H3,(H2,17,18)
InChIKeyFLJIXKUMBZPQBX-UHFFFAOYSA-N
XLogP3.38
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.38
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-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910054
5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994396
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910058
5-fluoro-N'-hydroxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994503
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115437
5-fluoro-2-[(3-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76994464
5-fluoro-N'-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 76994245
5-fluoro-N'-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarboximidamide
CID 76994264
1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62035798
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
CID 54982109
5-fluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 76994502
2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994337

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 76994242) is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is CN(Cc1csc(Br)c1)Cc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is FLJIXKUMBZPQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3OS/c1-19(6-9-4-13(15)21-8-9)7-10-2-3-11(16)5-12(10)14(17)18-20/h2-5,8,20H,6-7H2,1H3,(H2,17,18).
What are the key properties of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 372.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76994242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).