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

C13H15FN4OS — CID 77045189

IUPAC5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
SMILESCC(NCc1ccc(F)cc1C(N)=NO)c1nccs1
InChIInChI=1S/C13H15FN4OS/c1-8(13-16-4-5-20-13)17-7-9-2-3-10(14)6-11(9)12(15)18-19/h2-6,8,17,19H,7H2,1H3,(H2,15,18)
InChIKeyQKTVNGNMRMKHQQ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.23
Rot. Bonds5

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

5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide (PubChem CID 77045189) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
PubChem CID77045189
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
SMILESCC(NCc1ccc(F)cc1C(N)=NO)c1nccs1
InChIInChI=1S/C13H15FN4OS/c1-8(13-16-4-5-20-13)17-7-9-2-3-10(14)6-11(9)12(15)18-19/h2-6,8,17,19H,7H2,1H3,(H2,15,18)
InChIKeyQKTVNGNMRMKHQQ-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
5-fluoro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 55172518
3-methyl-4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzamide
CID 114480389
5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 77031940
2-[(1-cyclopentylethylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029528
N-[(2,4-dichlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598627
N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 77045231
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 113348876
2-fluoro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606910
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 102667261
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide (CID 77045189) is 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide is CC(NCc1ccc(F)cc1C(N)=NO)c1nccs1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide?
The InChIKey is QKTVNGNMRMKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-8(13-16-4-5-20-13)17-7-9-2-3-10(14)6-11(9)12(15)18-19/h2-6,8,17,19H,7H2,1H3,(H2,15,18).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide has a molecular weight of 294.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77045189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).