2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline

C10H9N3OS — CID 817579

IUPAC2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1c[n+]([O-])ccn1
InChIInChI=1S/C10H9N3OS/c11-8-3-1-2-4-9(8)15-10-7-13(14)6-5-12-10/h1-7H,11H2
InChIKeyRXUYUDZCWPLBOH-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.45
Rot. Bonds2

About 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline

2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline (PubChem CID 817579) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline
PubChem CID817579
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1c[n+]([O-])ccn1
InChIInChI=1S/C10H9N3OS/c11-8-3-1-2-4-9(8)15-10-7-13(14)6-5-12-10/h1-7H,11H2
InChIKeyRXUYUDZCWPLBOH-UHFFFAOYSA-N
XLogP1.45
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline?
The IUPAC name of 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline (CID 817579) is 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline.
What is the SMILES notation for 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline?
The canonical SMILES for 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline is Nc1ccccc1Sc1c[n+]([O-])ccn1.
What is the InChIKey of 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline?
The InChIKey is RXUYUDZCWPLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c11-8-3-1-2-4-9(8)15-10-7-13(14)6-5-12-10/h1-7H,11H2.
What are the key properties of 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline?
2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline has a molecular weight of 219.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxidopyrazin-4-ium-2-yl)sulfanylaniline is sourced from PubChem (CID 817579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).