5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione

C9H14N4S+2 — CID 4740834

IUPAC5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](Cc2ccc[nH+]c2)CN1
InChIInChI=1S/C9H12N4S/c14-9-11-6-13(7-12-9)5-8-2-1-3-10-4-8/h1-4H,5-7H2,(H2,11,12,14)/p+2
InChIKeyZVEWRJVFPKRKHG-UHFFFAOYSA-P
MW210.31 g/mol
LogP-1.72
Rot. Bonds2

About 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione

5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 4740834) has the molecular formula C9H14N4S+2 and a molecular weight of 210.31 g/mol. Its IUPAC name is 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID4740834
Molecular FormulaC9H14N4S+2
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](Cc2ccc[nH+]c2)CN1
InChIInChI=1S/C9H12N4S/c14-9-11-6-13(7-12-9)5-8-2-1-3-10-4-8/h1-4H,5-7H2,(H2,11,12,14)/p+2
InChIKeyZVEWRJVFPKRKHG-UHFFFAOYSA-P
XLogP-1.72
TPSA42.64 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione with MolForge

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Related Compounds

pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride
CID 139199077
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
CID 4741430
1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium
CID 4755936
3-dodecylpyridin-1-ium chloride
CID 19818975
pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate
CID 139199082
N-(pyridin-1-ium-3-ylmethyl)cyclohexanecarboxamide chloride
CID 20787052
5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione
CID 5112280
5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione
CID 6987895
1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754620
1-benzylazetidin-1-ium-3-ol chloride
CID 11458298
ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate
CID 4745837
4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
CID 6929897

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione (CID 4740834) is 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione is S=C1NC[NH+](Cc2ccc[nH+]c2)CN1.
What is the InChIKey of 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is ZVEWRJVFPKRKHG-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H12N4S/c14-9-11-6-13(7-12-9)5-8-2-1-3-10-4-8/h1-4H,5-7H2,(H2,11,12,14)/p+2.
What are the key properties of 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 210.31 g/mol, XLogP of -1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 4740834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).