N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

C11H16N2O2S — CID 77112678

IUPACN'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccccc1C(N)=NO
InChIInChI=1S/C11H16N2O2S/c1-8(6-14)7-16-10-5-3-2-4-9(10)11(12)13-15/h2-5,8,14-15H,6-7H2,1H3,(H2,12,13)
InChIKeyWZMWEEQCACZSOP-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.50
Rot. Bonds5

About N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (PubChem CID 77112678) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
PubChem CID77112678
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccccc1C(N)=NO
InChIInChI=1S/C11H16N2O2S/c1-8(6-14)7-16-10-5-3-2-4-9(10)11(12)13-15/h2-5,8,14-15H,6-7H2,1H3,(H2,12,13)
InChIKeyWZMWEEQCACZSOP-UHFFFAOYSA-N
XLogP1.50
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
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

Methanesulfonylbenzamidoxime
CID 54424844
N'-hydroxy-2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43446115
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43617542
3-fluoro-N'-hydroxy-4-(2-hydroxyethylsulfanylmethyl)benzenecarboximidamide
CID 43617545
3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 43658536
3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 43658555
3-fluoro-N'-hydroxy-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 43658560
3-Fluoro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 43658622
5-fluoro-N'-hydroxy-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
CID 55232509
5-fluoro-N'-hydroxy-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 55259578
5-Fluoro-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 63667150
2-ethylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 63667642

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (CID 77112678) is N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is CC(CO)CSc1ccccc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The InChIKey is WZMWEEQCACZSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8(6-14)7-16-10-5-3-2-4-9(10)11(12)13-15/h2-5,8,14-15H,6-7H2,1H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide has a molecular weight of 240.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 77112678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).