N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide

C14H20N2O3S — CID 76980177

IUPACN'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCSC2CCOCC2)cc1
InChIInChI=1S/C14H20N2O3S/c15-14(16-17)11-1-3-12(4-2-11)19-9-10-20-13-5-7-18-8-6-13/h1-4,13,17H,5-10H2,(H2,15,16)
InChIKeyMHFPQRUNONFHGF-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.07
Rot. Bonds6

About N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide (PubChem CID 76980177) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide
PubChem CID76980177
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCSC2CCOCC2)cc1
InChIInChI=1S/C14H20N2O3S/c15-14(16-17)11-1-3-12(4-2-11)19-9-10-20-13-5-7-18-8-6-13/h1-4,13,17H,5-10H2,(H2,15,16)
InChIKeyMHFPQRUNONFHGF-UHFFFAOYSA-N
XLogP2.07
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-hydroxy-4-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 77057898
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 76999043
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 59504749
4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 106669736
3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 62990503
4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 104967571
4-[2-[cyclopentyl(methyl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299834

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide (CID 76980177) is N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide is NC(=NO)c1ccc(OCCSC2CCOCC2)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide?
The InChIKey is MHFPQRUNONFHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c15-14(16-17)11-1-3-12(4-2-11)19-9-10-20-13-5-7-18-8-6-13/h1-4,13,17H,5-10H2,(H2,15,16).
What are the key properties of N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide has a molecular weight of 296.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(oxan-4-ylsulfanyl)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 76980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).