CID 172941484

C11H9N4SSe — CID 172941484

IUPAC—
SMILESNC([Se])=N/N=C/c1csc(-c2ccccc2)n1
InChIInChI=1S/C11H9N4SSe/c12-11(17)15-13-6-9-7-16-10(14-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)/b13-6+
InChIKeyWAYNBAXSAGQTAL-AWNIVKPZSA-N
MW308.25 g/mol
LogP1.63
Rot. Bonds3

About CID 172941484

CID 172941484 (PubChem CID 172941484) has the molecular formula C11H9N4SSe and a molecular weight of 308.25 g/mol.

Molecular Properties

Compound NameCID 172941484
PubChem CID172941484
Molecular FormulaC11H9N4SSe
Molecular Weight308.25 g/mol
Exact Mass308.97
IUPAC Name—
SMILESNC([Se])=N/N=C/c1csc(-c2ccccc2)n1
InChIInChI=1S/C11H9N4SSe/c12-11(17)15-13-6-9-7-16-10(14-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)/b13-6+
InChIKeyWAYNBAXSAGQTAL-AWNIVKPZSA-N
XLogP1.63
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172941484?
The IUPAC name of CID 172941484 (CID 172941484) is not available.
What is the SMILES notation for CID 172941484?
The canonical SMILES for CID 172941484 is NC([Se])=N/N=C/c1csc(-c2ccccc2)n1.
What is the InChIKey of CID 172941484?
The InChIKey is WAYNBAXSAGQTAL-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H9N4SSe/c12-11(17)15-13-6-9-7-16-10(14-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)/b13-6+.
What are the key properties of CID 172941484?
CID 172941484 has a molecular weight of 308.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172941484 is sourced from PubChem (CID 172941484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).