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

C13H17N3O3S — CID 77001727

IUPACN'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C13H17N3O3S/c14-13(15-18)11-3-1-10(2-4-11)9-12(17)16-5-7-20(19)8-6-16/h1-4,18H,5-9H2,(H2,14,15)
InChIKeyHTIDWRQRICDUEC-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.09
Rot. Bonds3

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

N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide (PubChem CID 77001727) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
PubChem CID77001727
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C13H17N3O3S/c14-13(15-18)11-3-1-10(2-4-11)9-12(17)16-5-7-20(19)8-6-16/h1-4,18H,5-9H2,(H2,14,15)
InChIKeyHTIDWRQRICDUEC-UHFFFAOYSA-N
XLogP-0.09
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.09
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

4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77001717
N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
CID 77000858
2-(4-fluorophenyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 110721522
N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
CID 77051993
N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
CID 77126605
2-(4-methoxyphenyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 110721524
N'-hydroxy-4-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]benzenecarboximidamide
CID 77000982
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
5-bromo-N-[4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenyl]furan-2-carboxamide
CID 56543760
4-fluoro-N-[4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenyl]benzenesulfonamide
CID 56571751

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide (CID 77001727) is N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide is NC(=NO)c1ccc(CC(=O)N2CCS(=O)CC2)cc1.
What is the InChIKey of N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide?
The InChIKey is HTIDWRQRICDUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-13(15-18)11-3-1-10(2-4-11)9-12(17)16-5-7-20(19)8-6-16/h1-4,18H,5-9H2,(H2,14,15).
What are the key properties of N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide?
N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide has a molecular weight of 295.36 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 77001727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).