3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide

C9H12BrN3OS — CID 77037125

IUPAC3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CSc1ccc(Br)cn1)C(N)=NO
InChIInChI=1S/C9H12BrN3OS/c1-6(9(11)13-14)5-15-8-3-2-7(10)4-12-8/h2-4,6,14H,5H2,1H3,(H2,11,13)
InChIKeyFPLFJVLZEVODOX-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.32
Rot. Bonds4

About 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide

3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77037125) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77037125
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CSc1ccc(Br)cn1)C(N)=NO
InChIInChI=1S/C9H12BrN3OS/c1-6(9(11)13-14)5-15-8-3-2-7(10)4-12-8/h2-4,6,14H,5H2,1H3,(H2,11,13)
InChIKeyFPLFJVLZEVODOX-UHFFFAOYSA-N
XLogP2.32
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.32
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-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371357
N'-hydroxy-2-methyl-3-pyrimidin-4-ylsulfanylpropanimidamide
CID 77017384
5-bromo-2-butan-2-ylsulfanylpyridine
CID 61373794
methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
CID 64566635
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2-methylphenyl)ethanamine
CID 64630643
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
CID 103371691
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78850963
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5-bromopyridine-2-carboxamide
CID 77038852
2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821543
4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
CID 61339572
1-[(5-amino-2-pyridinyl)sulfanyl]butan-2-ol
CID 60885424

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide (CID 77037125) is 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide is CC(CSc1ccc(Br)cn1)C(N)=NO.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is FPLFJVLZEVODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-6(9(11)13-14)5-15-8-3-2-7(10)4-12-8/h2-4,6,14H,5H2,1H3,(H2,11,13).
What are the key properties of 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide?
3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 290.19 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77037125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).