1-sulfido-1,3,5-triazin-1-ium

C3H3N3S — CID 67631393

IUPAC1-sulfido-1,3,5-triazin-1-ium
SMILES[S-][n+]1cncnc1
InChIInChI=1S/C3H3N3S/c7-6-2-4-1-5-3-6/h1-3H
InChIKeyYNPBOAZAMMRLTE-UHFFFAOYSA-N
MW113.14 g/mol
LogP-0.93
Rot. Bonds

About 1-sulfido-1,3,5-triazin-1-ium

1-sulfido-1,3,5-triazin-1-ium (PubChem CID 67631393) has the molecular formula C3H3N3S and a molecular weight of 113.14 g/mol. Its IUPAC name is 1-sulfido-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1-sulfido-1,3,5-triazin-1-ium
PubChem CID67631393
Molecular FormulaC3H3N3S
Molecular Weight113.14 g/mol
Exact Mass113.00
IUPAC Name1-sulfido-1,3,5-triazin-1-ium
SMILES[S-][n+]1cncnc1
InChIInChI=1S/C3H3N3S/c7-6-2-4-1-5-3-6/h1-3H
InChIKeyYNPBOAZAMMRLTE-UHFFFAOYSA-N
XLogP-0.93
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfido-1,3,5-triazin-1-ium?
The IUPAC name of 1-sulfido-1,3,5-triazin-1-ium (CID 67631393) is 1-sulfido-1,3,5-triazin-1-ium.
What is the SMILES notation for 1-sulfido-1,3,5-triazin-1-ium?
The canonical SMILES for 1-sulfido-1,3,5-triazin-1-ium is [S-][n+]1cncnc1.
What is the InChIKey of 1-sulfido-1,3,5-triazin-1-ium?
The InChIKey is YNPBOAZAMMRLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3S/c7-6-2-4-1-5-3-6/h1-3H.
What are the key properties of 1-sulfido-1,3,5-triazin-1-ium?
1-sulfido-1,3,5-triazin-1-ium has a molecular weight of 113.14 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfido-1,3,5-triazin-1-ium is sourced from PubChem (CID 67631393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).