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

C8H13N3S — CID 2797597

IUPAC5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione
SMILESC#CC(C)(C)N1CNC(=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)
InChIKeyQFSFROYRFHLKEM-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.09
Rot. Bonds1

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

5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione (PubChem CID 2797597) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione
PubChem CID2797597
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione
SMILESC#CC(C)(C)N1CNC(=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)
InChIKeyQFSFROYRFHLKEM-UHFFFAOYSA-N
XLogP0.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Tert-butyl-1,3,5-triazinane-2-thione
CID 2806856
5-(2-Methylbut-3-yn-2-yl)-1,3,5-triazinan-5-ium-2-thione
CID 6930282

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione (CID 2797597) is 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione is C#CC(C)(C)N1CNC(=S)NC1.
What is the InChIKey of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione?
The InChIKey is QFSFROYRFHLKEM-UHFFFAOYSA-N. 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).
What are the key properties of 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione?
5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione has a molecular weight of 183.28 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 2797597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).