2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C12H14FN3O3S — CID 77099054

IUPAC2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C12H14FN3O3S/c13-9-2-1-8(11(5-9)12(14)16-17)6-15-10-3-4-20(18,19)7-10/h1-5,10,15,17H,6-7H2,(H2,14,16)
InChIKeyDZXYUHVFDNLYJP-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.32
Rot. Bonds4

About 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77099054) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77099054
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C12H14FN3O3S/c13-9-2-1-8(11(5-9)12(14)16-17)6-15-10-3-4-20(18,19)7-10/h1-5,10,15,17H,6-7H2,(H2,14,16)
InChIKeyDZXYUHVFDNLYJP-UHFFFAOYSA-N
XLogP0.32
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.32
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

N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 102615771
5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032922
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
CID 114480478
5-fluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]benzenecarboximidamide
CID 106361756
5-fluoro-N'-hydroxy-2-[[(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 77029815
5-fluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77055285
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
2-[(1-cyclopentylethylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029528

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77099054) is 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1CNC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is DZXYUHVFDNLYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c13-9-2-1-8(11(5-9)12(14)16-17)6-15-10-3-4-20(18,19)7-10/h1-5,10,15,17H,6-7H2,(H2,14,16).
What are the key properties of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 299.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77099054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).