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

C13H18FN3OS — CID 106429105

IUPAC3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide
SMILESC=CCSCCNCc1cc(F)cc(/C(N)=N\O)c1
InChIInChI=1S/C13H18FN3OS/c1-2-4-19-5-3-16-9-10-6-11(13(15)17-18)8-12(14)7-10/h2,6-8,16,18H,1,3-5,9H2,(H2,15,17)
InChIKeyJLDBQNQIHOQHQY-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.93
Rot. Bonds8

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

3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide (PubChem CID 106429105) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide
PubChem CID106429105
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide
SMILESC=CCSCCNCc1cc(F)cc(/C(N)=N\O)c1
InChIInChI=1S/C13H18FN3OS/c1-2-4-19-5-3-16-9-10-6-11(13(15)17-18)8-12(14)7-10/h2,6-8,16,18H,1,3-5,9H2,(H2,15,17)
InChIKeyJLDBQNQIHOQHQY-UHFFFAOYSA-N
XLogP1.93
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.93
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429150
N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427380
3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2-hydroxypropanamide
CID 106177135
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
3-fluoro-N'-hydroxy-5-[[2-(2-hydroxyethyl)pentylamino]methyl]benzenecarboximidamide
CID 106115552
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
CID 106350262
2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
CID 114231754
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide (CID 106429105) is 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)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-enylsulfanylethylamino)methyl]benzenecarboximidamide?
The InChIKey is JLDBQNQIHOQHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-2-4-19-5-3-16-9-10-6-11(13(15)17-18)8-12(14)7-10/h2,6-8,16,18H,1,3-5,9H2,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide has a molecular weight of 283.37 g/mol, XLogP of 1.93, 8 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-enylsulfanylethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106429105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).