2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide

C12H15BrN2O2S — CID 107279902

IUPAC2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SCC2CCCO2)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c13-11-6-9(3-4-10(11)12(14)15-16)18-7-8-2-1-5-17-8/h3-4,6,8,16H,1-2,5,7H2,(H2,14,15)
InChIKeyWKJQGDOSCWJVAX-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.81
Rot. Bonds4

About 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide (PubChem CID 107279902) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
PubChem CID107279902
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SCC2CCCO2)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c13-11-6-9(3-4-10(11)12(14)15-16)18-7-8-2-1-5-17-8/h3-4,6,8,16H,1-2,5,7H2,(H2,14,15)
InChIKeyWKJQGDOSCWJVAX-UHFFFAOYSA-N
XLogP2.81
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.81
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-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107279873
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 107279885
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
N'-hydroxy-2-methoxy-4-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106791859
N'-hydroxy-5-(oxolan-2-ylmethylsulfanyl)pyrazine-2-carboximidamide
CID 136955362
4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
CID 107800988
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
N'-hydroxy-4-methyl-2-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 62308507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide (CID 107279902) is 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide is N/C(=N/O)c1ccc(SCC2CCCO2)cc1Br.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
The InChIKey is WKJQGDOSCWJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-11-6-9(3-4-10(11)12(14)15-16)18-7-8-2-1-5-17-8/h3-4,6,8,16H,1-2,5,7H2,(H2,14,15).
What are the key properties of 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide has a molecular weight of 331.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107279902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).