2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione

C11H15N3S — CID 2832343

IUPAC2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
SMILESCC(C)C1NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C11H15N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3,(H,12,15)
InChIKeyLEPCYFGTQDOPKC-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.87
Rot. Bonds2

About 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione

2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione (PubChem CID 2832343) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
PubChem CID2832343
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
SMILESCC(C)C1NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C11H15N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3,(H,12,15)
InChIKeyLEPCYFGTQDOPKC-UHFFFAOYSA-N
XLogP1.87
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.87
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 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione (CID 2832343) is 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione is CC(C)C1NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The InChIKey is LEPCYFGTQDOPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3,(H,12,15).
What are the key properties of 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione has a molecular weight of 221.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2832343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).