4-butyl-1,2,4-triazolidine-3,5-dithione

C6H11N3S2 — CID 14566159

IUPAC4-butyl-1,2,4-triazolidine-3,5-dithione
SMILESCCCCn1c(=S)[nH][nH]c1=S
InChIInChI=1S/C6H11N3S2/c1-2-3-4-9-5(10)7-8-6(9)11/h2-4H2,1H3,(H,7,10)(H,8,11)
InChIKeyDONGNZDECHITKF-UHFFFAOYSA-N
MW189.31 g/mol
LogP2.40
Rot. Bonds3

About 4-butyl-1,2,4-triazolidine-3,5-dithione

4-butyl-1,2,4-triazolidine-3,5-dithione (PubChem CID 14566159) has the molecular formula C6H11N3S2 and a molecular weight of 189.31 g/mol. Its IUPAC name is 4-butyl-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-butyl-1,2,4-triazolidine-3,5-dithione
PubChem CID14566159
Molecular FormulaC6H11N3S2
Molecular Weight189.31 g/mol
Exact Mass189.04
IUPAC Name4-butyl-1,2,4-triazolidine-3,5-dithione
SMILESCCCCn1c(=S)[nH][nH]c1=S
InChIInChI=1S/C6H11N3S2/c1-2-3-4-9-5(10)7-8-6(9)11/h2-4H2,1H3,(H,7,10)(H,8,11)
InChIKeyDONGNZDECHITKF-UHFFFAOYSA-N
XLogP2.40
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-butyl-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-butyl-1,2,4-triazolidine-3,5-dithione (CID 14566159) is 4-butyl-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-butyl-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-butyl-1,2,4-triazolidine-3,5-dithione is CCCCn1c(=S)[nH][nH]c1=S.
What is the InChIKey of 4-butyl-1,2,4-triazolidine-3,5-dithione?
The InChIKey is DONGNZDECHITKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S2/c1-2-3-4-9-5(10)7-8-6(9)11/h2-4H2,1H3,(H,7,10)(H,8,11).
What are the key properties of 4-butyl-1,2,4-triazolidine-3,5-dithione?
4-butyl-1,2,4-triazolidine-3,5-dithione has a molecular weight of 189.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 14566159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).