3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide

C10H13BrN2O2S — CID 82799158

IUPAC3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILESCOCCSc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C10H13BrN2O2S/c1-15-4-5-16-9-3-2-7(6-8(9)11)10(12)13-14/h2-3,6,14H,4-5H2,1H3,(H2,12,13)
InChIKeyQLAZGPPWANJIAR-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.28
Rot. Bonds5

About 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide (PubChem CID 82799158) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
PubChem CID82799158
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILESCOCCSc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C10H13BrN2O2S/c1-15-4-5-16-9-3-2-7(6-8(9)11)10(12)13-14/h2-3,6,14H,4-5H2,1H3,(H2,12,13)
InChIKeyQLAZGPPWANJIAR-UHFFFAOYSA-N
XLogP2.28
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
3-amino-4-(2-methoxyethylsulfanyl)benzamide
CID 43448635
N'-hydroxy-3-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
CID 43446126
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 82799691
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
N'-hydroxy-3-methoxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 24691682
3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 82798865
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140
3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82798618

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide (CID 82799158) is 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide is COCCSc1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is QLAZGPPWANJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-15-4-5-16-9-3-2-7(6-8(9)11)10(12)13-14/h2-3,6,14H,4-5H2,1H3,(H2,12,13).
What are the key properties of 3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide has a molecular weight of 305.20 g/mol, XLogP of 2.28, 5 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-(2-methoxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 82799158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).