5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide

C13H15FN4OS — CID 76994396

IUPAC5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
SMILESCN(Cc1cscn1)Cc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H15FN4OS/c1-18(6-11-7-20-8-16-11)5-9-2-3-10(14)4-12(9)13(15)17-19/h2-4,7-8,19H,5-6H2,1H3,(H2,15,17)
InChIKeyKPJJZHCCKPBLJD-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.01
Rot. Bonds5

About 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide (PubChem CID 76994396) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
PubChem CID76994396
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
SMILESCN(Cc1cscn1)Cc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H15FN4OS/c1-18(6-11-7-20-8-16-11)5-9-2-3-10(14)4-12(9)13(15)17-19/h2-4,7-8,19H,5-6H2,1H3,(H2,15,17)
InChIKeyKPJJZHCCKPBLJD-UHFFFAOYSA-N
XLogP2.01
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-fluoro-N'-hydroxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994503
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994242
5-fluoro-N'-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarboximidamide
CID 76994264
5-fluoro-N'-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 76994245
5-fluoro-2-[(3-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76994464
5-fluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 76994502
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013685
2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994337
2-(aminomethyl)-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55012212
2-[[bis(2-methoxyethyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994352
[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine
CID 102662887
N'-hydroxy-5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentanimidamide
CID 76912814

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide (CID 76994396) is 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide is CN(Cc1cscn1)Cc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is KPJJZHCCKPBLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-18(6-11-7-20-8-16-11)5-9-2-3-10(14)4-12(9)13(15)17-19/h2-4,7-8,19H,5-6H2,1H3,(H2,15,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 294.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 76994396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).