benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium

C12H9BrN3OS+ — CID 172696531

IUPACbenzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium
SMILESO=C(/N=[S+]/Nc1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C12H8BrN3OS/c13-10-7-4-8-11(14-10)15-18-16-12(17)9-5-2-1-3-6-9/h1-8H/p+1
InChIKeyCJXIXDUPUFZRQN-UHFFFAOYSA-O
MW323.20 g/mol
LogP3.28
Rot. Bonds3

About benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium

benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium (PubChem CID 172696531) has the molecular formula C12H9BrN3OS+ and a molecular weight of 323.20 g/mol. Its IUPAC name is benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium.

Molecular Properties

Compound Namebenzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium
PubChem CID172696531
Molecular FormulaC12H9BrN3OS+
Molecular Weight323.20 g/mol
Exact Mass321.96
IUPAC Namebenzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium
SMILESO=C(/N=[S+]/Nc1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C12H8BrN3OS/c13-10-7-4-8-11(14-10)15-18-16-12(17)9-5-2-1-3-6-9/h1-8H/p+1
InChIKeyCJXIXDUPUFZRQN-UHFFFAOYSA-O
XLogP3.28
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium?
The IUPAC name of benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium (CID 172696531) is benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium.
What is the SMILES notation for benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium?
The canonical SMILES for benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium is O=C(/N=[S+]/Nc1cccc(Br)n1)c1ccccc1.
What is the InChIKey of benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium?
The InChIKey is CJXIXDUPUFZRQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8BrN3OS/c13-10-7-4-8-11(14-10)15-18-16-12(17)9-5-2-1-3-6-9/h1-8H/p+1.
What are the key properties of benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium?
benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium has a molecular weight of 323.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoylimino-[(6-bromo-2-pyridinyl)amino]sulfanium is sourced from PubChem (CID 172696531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).