N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide

C11H14N2O2S — CID 79326179

IUPACN'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccccc1CSC1COC1
InChIInChI=1S/C11H14N2O2S/c12-11(13-14)10-4-2-1-3-8(10)7-16-9-5-15-6-9/h1-4,9,14H,5-7H2,(H2,12,13)
InChIKeyFQROCKJHPBPARW-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.41
Rot. Bonds4

About N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide

N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 79326179) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID79326179
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameN'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccccc1CSC1COC1
InChIInChI=1S/C11H14N2O2S/c12-11(13-14)10-4-2-1-3-8(10)7-16-9-5-15-6-9/h1-4,9,14H,5-7H2,(H2,12,13)
InChIKeyFQROCKJHPBPARW-UHFFFAOYSA-N
XLogP1.41
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.41
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-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857
N'-hydroxy-2-(2-hydroxyethyl)benzenecarboximidamide
CID 142791611
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
N'-hydroxy-2-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 61287384
N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000743
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 43615814
2-[(4-fluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43187738
2-butyl-N'-hydroxybenzenecarboximidamide
CID 141269238
[3-(oxetan-3-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 79326355
2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide
CID 107118398
N'-hydroxy-2-(oxan-2-yloxymethyl)benzenecarboximidamide
CID 131748739
N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76933124

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide (CID 79326179) is N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide is NC(=NO)c1ccccc1CSC1COC1.
What is the InChIKey of N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is FQROCKJHPBPARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-11(13-14)10-4-2-1-3-8(10)7-16-9-5-15-6-9/h1-4,9,14H,5-7H2,(H2,12,13).
What are the key properties of N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 238.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 79326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).