5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione

C16H25N3S — CID 3782623

IUPAC5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(CC)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C16H25N3S/c1-5-7-10-16(6-2)17-15(20)19(18-16)14-9-8-12(3)13(4)11-14/h8-9,11,18H,5-7,10H2,1-4H3,(H,17,20)
InChIKeyLBZQMIJLGUMNPB-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.80
Rot. Bonds5

About 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione

5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (PubChem CID 3782623) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
PubChem CID3782623
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(CC)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C16H25N3S/c1-5-7-10-16(6-2)17-15(20)19(18-16)14-9-8-12(3)13(4)11-14/h8-9,11,18H,5-7,10H2,1-4H3,(H,17,20)
InChIKeyLBZQMIJLGUMNPB-UHFFFAOYSA-N
XLogP3.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.80
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-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (CID 3782623) is 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is CCCCC1(CC)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The InChIKey is LBZQMIJLGUMNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-5-7-10-16(6-2)17-15(20)19(18-16)14-9-8-12(3)13(4)11-14/h8-9,11,18H,5-7,10H2,1-4H3,(H,17,20).
What are the key properties of 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione has a molecular weight of 291.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3782623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).