5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide

C12H11FN4OS — CID 55226321

IUPAC5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CSc1ccncn1
InChIInChI=1S/C12H11FN4OS/c13-9-2-1-8(10(5-9)12(14)17-18)6-19-11-3-4-15-7-16-11/h1-5,7,18H,6H2,(H2,14,17)
InChIKeyFFWDEZTXMLBFFM-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.00
Rot. Bonds4

About 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide

5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 55226321) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID55226321
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CSc1ccncn1
InChIInChI=1S/C12H11FN4OS/c13-9-2-1-8(10(5-9)12(14)17-18)6-19-11-3-4-15-7-16-11/h1-5,7,18H,6H2,(H2,14,17)
InChIKeyFFWDEZTXMLBFFM-UHFFFAOYSA-N
XLogP2.00
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
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-(1,3-thiazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 55172518
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77037069
5-fluoro-N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76994451
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 63539433
2-[(2-chlorophenyl)methylsulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 103288550
N'-hydroxy-2-(pyrazin-2-ylsulfanylmethyl)benzenecarboximidamide
CID 76995892
5-fluoro-N'-hydroxy-2-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 76994379
5-fluoro-N'-hydroxy-2-(phenoxymethyl)benzenecarboximidamide
CID 76994491
4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide
CID 114905123
5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide
CID 106400213
5-fluoro-N'-hydroxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994503
5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000764

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide (CID 55226321) is 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide is N/C(=N/O)c1cc(F)ccc1CSc1ccncn1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is FFWDEZTXMLBFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c13-9-2-1-8(10(5-9)12(14)17-18)6-19-11-3-4-15-7-16-11/h1-5,7,18H,6H2,(H2,14,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 278.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 55226321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).