5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide

C12H16FN3O2S — CID 55171557

IUPAC5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CN1CCS(=O)CC1
InChIInChI=1S/C12H16FN3O2S/c13-10-2-1-9(11(7-10)12(14)15-17)8-16-3-5-19(18)6-4-16/h1-2,7,17H,3-6,8H2,(H2,14,15)
InChIKeyMVGBFVUWXGYPON-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.48
Rot. Bonds3

About 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide (PubChem CID 55171557) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
PubChem CID55171557
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CN1CCS(=O)CC1
InChIInChI=1S/C12H16FN3O2S/c13-10-2-1-9(11(7-10)12(14)15-17)8-16-3-5-19(18)6-4-16/h1-2,7,17H,3-6,8H2,(H2,14,15)
InChIKeyMVGBFVUWXGYPON-UHFFFAOYSA-N
XLogP0.48
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.48
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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Related Compounds

2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994265
5-fluoro-N'-hydroxy-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 106836113
5-fluoro-N'-hydroxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 76997460
2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994241
5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 76994225
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
2-[(2,3-dimethylpiperidin-1-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994486
5-fluoro-N'-hydroxy-2-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032922
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide (CID 55171557) is 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide is N/C(=N/O)c1cc(F)ccc1CN1CCS(=O)CC1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
The InChIKey is MVGBFVUWXGYPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c13-10-2-1-9(11(7-10)12(14)15-17)8-16-3-5-19(18)6-4-16/h1-2,7,17H,3-6,8H2,(H2,14,15).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide has a molecular weight of 285.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 55171557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).