4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione

C13H11N5S3 — CID 139147649

IUPAC4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione
SMILESS=c1[nH]c(=S)[nH]c(=S)[nH]1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C3H3N3S3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-1-4-2(8)6-3(9)5-1/h1-8H;(H3,4,5,6,7,8,9)
InChIKeyOQCVNYOOFASODO-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.00
Rot. Bonds1

About 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione

4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione (PubChem CID 139147649) has the molecular formula C13H11N5S3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione.

Molecular Properties

Compound Name4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione
PubChem CID139147649
Molecular FormulaC13H11N5S3
Molecular Weight333.47 g/mol
Exact Mass333.02
IUPAC Name4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione
SMILESS=c1[nH]c(=S)[nH]c(=S)[nH]1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C3H3N3S3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-1-4-2(8)6-3(9)5-1/h1-8H;(H3,4,5,6,7,8,9)
InChIKeyOQCVNYOOFASODO-UHFFFAOYSA-N
XLogP4.00
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione?
The IUPAC name of 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione (CID 139147649) is 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione.
What is the SMILES notation for 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione?
The canonical SMILES for 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione is S=c1[nH]c(=S)[nH]c(=S)[nH]1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione?
The InChIKey is OQCVNYOOFASODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C3H3N3S3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-1-4-2(8)6-3(9)5-1/h1-8H;(H3,4,5,6,7,8,9).
What are the key properties of 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione?
4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione has a molecular weight of 333.47 g/mol, XLogP of 4.00, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylpyridine;1,3,5-triazinane-2,4,6-trithione is sourced from PubChem (CID 139147649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).