5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione

C11H23N3S — CID 723829

IUPAC5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(CCC(C)C)N1
InChIInChI=1S/C11H23N3S/c1-5-11(6-2)12-10(15)14(13-11)8-7-9(3)4/h9,13H,5-8H2,1-4H3,(H,12,15)
InChIKeyFXSJMOZHAYNDSS-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.24
Rot. Bonds5

About 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione

5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione (PubChem CID 723829) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
PubChem CID723829
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(CCC(C)C)N1
InChIInChI=1S/C11H23N3S/c1-5-11(6-2)12-10(15)14(13-11)8-7-9(3)4/h9,13H,5-8H2,1-4H3,(H,12,15)
InChIKeyFXSJMOZHAYNDSS-UHFFFAOYSA-N
XLogP2.24
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione (CID 723829) is 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione is CCC1(CC)NC(=S)N(CCC(C)C)N1.
What is the InChIKey of 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
The InChIKey is FXSJMOZHAYNDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-5-11(6-2)12-10(15)14(13-11)8-7-9(3)4/h9,13H,5-8H2,1-4H3,(H,12,15).
What are the key properties of 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione has a molecular weight of 229.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 723829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).