5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione

C11H15N3S — CID 3042291

IUPAC5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
SMILESCc1ccc(N2NC(C)(C)NC2=S)cc1
InChIInChI=1S/C11H15N3S/c1-8-4-6-9(7-5-8)14-10(15)12-11(2,3)13-14/h4-7,13H,1-3H3,(H,12,15)
InChIKeyBXRQHXARFRVWGE-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.93
Rot. Bonds1

About 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione

5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione (PubChem CID 3042291) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
PubChem CID3042291
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
SMILESCc1ccc(N2NC(C)(C)NC2=S)cc1
InChIInChI=1S/C11H15N3S/c1-8-4-6-9(7-5-8)14-10(15)12-11(2,3)13-14/h4-7,13H,1-3H3,(H,12,15)
InChIKeyBXRQHXARFRVWGE-UHFFFAOYSA-N
XLogP1.93
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.93
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-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione (CID 3042291) is 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione is Cc1ccc(N2NC(C)(C)NC2=S)cc1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is BXRQHXARFRVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8-4-6-9(7-5-8)14-10(15)12-11(2,3)13-14/h4-7,13H,1-3H3,(H,12,15).
What are the key properties of 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 221.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3042291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).