5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione

C8H14N3S+ — CID 6930282

IUPAC5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione
SMILESC#CC(C)(C)[NH+]1CNC(=S)NC1
InChIInChI=1S/C8H13N3S/c1-4-8(2,3)11-5-9-7(12)10-6-11/h1H,5-6H2,2-3H3,(H2,9,10,12)/p+1
InChIKeyQFSFROYRFHLKEM-UHFFFAOYSA-O
MW184.29 g/mol
LogP-1.32
Rot. Bonds1

About 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione

5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 6930282) has the molecular formula C8H14N3S+ and a molecular weight of 184.29 g/mol. Its IUPAC name is 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID6930282
Molecular FormulaC8H14N3S+
Molecular Weight184.29 g/mol
Exact Mass184.09
IUPAC Name5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione
SMILESC#CC(C)(C)[NH+]1CNC(=S)NC1
InChIInChI=1S/C8H13N3S/c1-4-8(2,3)11-5-9-7(12)10-6-11/h1H,5-6H2,2-3H3,(H2,9,10,12)/p+1
InChIKeyQFSFROYRFHLKEM-UHFFFAOYSA-O
XLogP-1.32
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione (CID 6930282) is 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione is C#CC(C)(C)[NH+]1CNC(=S)NC1.
What is the InChIKey of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is QFSFROYRFHLKEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3S/c1-4-8(2,3)11-5-9-7(12)10-6-11/h1H,5-6H2,2-3H3,(H2,9,10,12)/p+1.
What are the key properties of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione?
5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 184.29 g/mol, XLogP of -1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 6930282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).