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

C15H23N3S — CID 134145469

IUPAC5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccc(C(C)C)cc2)N1
InChIInChI=1S/C15H23N3S/c1-5-15(6-2)16-14(19)18(17-15)13-9-7-12(8-10-13)11(3)4/h7-11,17H,5-6H2,1-4H3,(H,16,19)
InChIKeyCITFEGUTHUKGOC-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.53
Rot. Bonds4

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

5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione (PubChem CID 134145469) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione
PubChem CID134145469
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccc(C(C)C)cc2)N1
InChIInChI=1S/C15H23N3S/c1-5-15(6-2)16-14(19)18(17-15)13-9-7-12(8-10-13)11(3)4/h7-11,17H,5-6H2,1-4H3,(H,16,19)
InChIKeyCITFEGUTHUKGOC-UHFFFAOYSA-N
XLogP3.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.53
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-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione (CID 134145469) is 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione is CCC1(CC)NC(=S)N(c2ccc(C(C)C)cc2)N1.
What is the InChIKey of 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is CITFEGUTHUKGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-5-15(6-2)16-14(19)18(17-15)13-9-7-12(8-10-13)11(3)4/h7-11,17H,5-6H2,1-4H3,(H,16,19).
What are the key properties of 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione?
5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 277.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 134145469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).