5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione

C10H13N3S — CID 747450

IUPAC5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCC1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C10H13N3S/c1-10(2)11-9(14)13(12-10)8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,11,14)
InChIKeyIEGNHJAOYPHKHE-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.62
Rot. Bonds1

About 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione

5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 747450) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID747450
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCC1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C10H13N3S/c1-10(2)11-9(14)13(12-10)8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,11,14)
InChIKeyIEGNHJAOYPHKHE-UHFFFAOYSA-N
XLogP1.62
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.62
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-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 747450) is 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione is CC1(C)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is IEGNHJAOYPHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-10(2)11-9(14)13(12-10)8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,11,14).
What are the key properties of 5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione?
5,5-dimethyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 207.30 g/mol, XLogP of 1.62, 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-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 747450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).