3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide

C10H11BrN2O2S — CID 82799691

IUPAC3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2COC2)c(Br)c1
InChIInChI=1S/C10H11BrN2O2S/c11-8-3-6(10(12)13-14)1-2-9(8)16-7-4-15-5-7/h1-3,7,14H,4-5H2,(H2,12,13)
InChIKeyGQKMBXIKAHBRGS-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.03
Rot. Bonds3

About 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide (PubChem CID 82799691) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
PubChem CID82799691
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2COC2)c(Br)c1
InChIInChI=1S/C10H11BrN2O2S/c11-8-3-6(10(12)13-14)1-2-9(8)16-7-4-15-5-7/h1-3,7,14H,4-5H2,(H2,12,13)
InChIKeyGQKMBXIKAHBRGS-UHFFFAOYSA-N
XLogP2.03
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.03
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

3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
3-bromo-4-(oxetan-3-ylsulfanyl)phenol
CID 84710496
5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 79326178
3-(2-bromo-4-fluorophenyl)sulfanyloxetane
CID 162523954
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82798618
3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 82799158
3-bromo-N'-hydroxy-4-thiophen-2-ylsulfanylbenzenecarboximidamide
CID 82800208
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
3-bromo-4-chloro-N'-hydroxybenzenecarboximidamide
CID 115565457
[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine
CID 79332860
3-bromo-4-(oxolan-3-ylsulfanyl)aniline
CID 82840749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide (CID 82799691) is 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide is N/C(=N/O)c1ccc(SC2COC2)c(Br)c1.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
The InChIKey is GQKMBXIKAHBRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-8-3-6(10(12)13-14)1-2-9(8)16-7-4-15-5-7/h1-3,7,14H,4-5H2,(H2,12,13).
What are the key properties of 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide has a molecular weight of 303.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 82799691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).