4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide

C15H16FN3O2S — CID 153332453

IUPAC4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCS(=O)(=NCc1ccc(C(N)=NO)cc1)c1ccccc1F
InChIInChI=1S/C15H16FN3O2S/c1-22(21,14-5-3-2-4-13(14)16)18-10-11-6-8-12(9-7-11)15(17)19-20/h2-9,20H,10H2,1H3,(H2,17,19)
InChIKeyQWCYZBBENKFEQF-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.58
Rot. Bonds4

About 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide

4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 153332453) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID153332453
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCS(=O)(=NCc1ccc(C(N)=NO)cc1)c1ccccc1F
InChIInChI=1S/C15H16FN3O2S/c1-22(21,14-5-3-2-4-13(14)16)18-10-11-6-8-12(9-7-11)15(17)19-20/h2-9,20H,10H2,1H3,(H2,17,19)
InChIKeyQWCYZBBENKFEQF-UHFFFAOYSA-N
XLogP2.58
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 153332453) is 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide is CS(=O)(=NCc1ccc(C(N)=NO)cc1)c1ccccc1F.
What is the InChIKey of 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is QWCYZBBENKFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-22(21,14-5-3-2-4-13(14)16)18-10-11-6-8-12(9-7-11)15(17)19-20/h2-9,20H,10H2,1H3,(H2,17,19).
What are the key properties of 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide?
4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 321.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 153332453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).