5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione

C10H22N4S+2 — CID 6930272

IUPAC5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
SMILESCC[NH+]1CCC[C@@H]1C[NH+]1CNC(=S)NC1
InChIInChI=1S/C10H20N4S/c1-2-14-5-3-4-9(14)6-13-7-11-10(15)12-8-13/h9H,2-8H2,1H3,(H2,11,12,15)/p+2/t9-/m1/s1
InChIKeyZFFMTGGMWPXYHH-SECBINFHSA-P
MW230.38 g/mol
LogP-2.67
Rot. Bonds3

About 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione

5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione (PubChem CID 6930272) has the molecular formula C10H22N4S+2 and a molecular weight of 230.38 g/mol. Its IUPAC name is 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
PubChem CID6930272
Molecular FormulaC10H22N4S+2
Molecular Weight230.38 g/mol
Exact Mass230.16
IUPAC Name5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
SMILESCC[NH+]1CCC[C@@H]1C[NH+]1CNC(=S)NC1
InChIInChI=1S/C10H20N4S/c1-2-14-5-3-4-9(14)6-13-7-11-10(15)12-8-13/h9H,2-8H2,1H3,(H2,11,12,15)/p+2/t9-/m1/s1
InChIKeyZFFMTGGMWPXYHH-SECBINFHSA-P
XLogP-2.67
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione (CID 6930272) is 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione is CC[NH+]1CCC[C@@H]1C[NH+]1CNC(=S)NC1.
What is the InChIKey of 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is ZFFMTGGMWPXYHH-SECBINFHSA-P. The full InChI is InChI=1S/C10H20N4S/c1-2-14-5-3-4-9(14)6-13-7-11-10(15)12-8-13/h9H,2-8H2,1H3,(H2,11,12,15)/p+2/t9-/m1/s1.
What are the key properties of 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione?
5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 230.38 g/mol, XLogP of -2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 6930272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).