3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide

C13H16FN3OS — CID 106429150

IUPAC3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
SMILESC#CCSCCNCc1cc(F)cc(/C(N)=N\O)c1
InChIInChI=1S/C13H16FN3OS/c1-2-4-19-5-3-16-9-10-6-11(13(15)17-18)8-12(14)7-10/h1,6-8,16,18H,3-5,9H2,(H2,15,17)
InChIKeyRQOGSOKXEXTACW-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.38
Rot. Bonds7

About 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide (PubChem CID 106429150) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
PubChem CID106429150
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
SMILESC#CCSCCNCc1cc(F)cc(/C(N)=N\O)c1
InChIInChI=1S/C13H16FN3OS/c1-2-4-19-5-3-16-9-10-6-11(13(15)17-18)8-12(14)7-10/h1,6-8,16,18H,3-5,9H2,(H2,15,17)
InChIKeyRQOGSOKXEXTACW-UHFFFAOYSA-N
XLogP1.38
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N'-hydroxy-4-(thiomorpholin-4-ylmethyl)benzenecarboximidamide
CID 43210695
3-fluoro-N'-hydroxy-4-[(3-methylsulfanylpropylamino)methyl]benzenecarboximidamide
CID 64331960
3-[[(4-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77026868
3-fluoro-N'-hydroxy-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
CID 77027235
5-fluoro-N'-hydroxy-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
CID 77027654
3-fluoro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77028061
4-[(but-3-ynylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028068
5-fluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77028475
5-fluoro-N'-hydroxy-2-[(3-methylsulfanylpropylamino)methyl]benzenecarboximidamide
CID 77029732
3-fluoro-N'-hydroxy-4-[(3-methylsulfanylpropylamino)methyl]benzenecarboximidamide
CID 77029929
3-[[(2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77030189
3-[[(3-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77030210

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide (CID 106429150) is 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide is C#CCSCCNCc1cc(F)cc(/C(N)=N\O)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide?
The InChIKey is RQOGSOKXEXTACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-2-4-19-5-3-16-9-10-6-11(13(15)17-18)8-12(14)7-10/h1,6-8,16,18H,3-5,9H2,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide has a molecular weight of 281.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).