4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H16FN3O3S — CID 43581530

IUPAC4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C12H16FN3O3S/c13-11-7-9(12(14)15-17)1-2-10(11)8-16-3-5-20(18,19)6-4-16/h1-2,7,17H,3-6,8H2,(H2,14,15)
InChIKeyRLABZMIFZIQBMR-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.15
Rot. Bonds3

About 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43581530) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43581530
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C12H16FN3O3S/c13-11-7-9(12(14)15-17)1-2-10(11)8-16-3-5-20(18,19)6-4-16/h1-2,7,17H,3-6,8H2,(H2,14,15)
InChIKeyRLABZMIFZIQBMR-UHFFFAOYSA-N
XLogP0.15
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.15
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43581530) is 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(CN2CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is RLABZMIFZIQBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c13-11-7-9(12(14)15-17)1-2-10(11)8-16-3-5-20(18,19)6-4-16/h1-2,7,17H,3-6,8H2,(H2,14,15).
What are the key properties of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 301.34 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).