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

C13H15FN4OS — CID 77031672

IUPAC3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ncc(CNCc2ccc(C(N)=NO)cc2F)s1
InChIInChI=1S/C13H15FN4OS/c1-8-17-7-11(20-8)6-16-5-10-3-2-9(4-12(10)14)13(15)18-19/h2-4,7,16,19H,5-6H2,1H3,(H2,15,18)
InChIKeyKUJOWUFILKTFOQ-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.97
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 77031672) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID77031672
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ncc(CNCc2ccc(C(N)=NO)cc2F)s1
InChIInChI=1S/C13H15FN4OS/c1-8-17-7-11(20-8)6-16-5-10-3-2-9(4-12(10)14)13(15)18-19/h2-4,7,16,19H,5-6H2,1H3,(H2,15,18)
InChIKeyKUJOWUFILKTFOQ-UHFFFAOYSA-N
XLogP1.97
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
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

3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106034153
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
2-fluoro-6-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenol
CID 112606660
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482916
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide (CID 77031672) is 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide is Cc1ncc(CNCc2ccc(C(N)=NO)cc2F)s1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is KUJOWUFILKTFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-8-17-7-11(20-8)6-16-5-10-3-2-9(4-12(10)14)13(15)18-19/h2-4,7,16,19H,5-6H2,1H3,(H2,15,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 294.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77031672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).