2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole

C13H18N2S — CID 4121331

IUPAC2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole
SMILESCC(C)(C)C1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C13H18N2S/c1-12(2,3)13(4)15-14-11(16-13)10-8-6-5-7-9-10/h5-9,15H,1-4H3
InChIKeyJAKYSQIYZUISOA-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.45
Rot. Bonds1

About 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole

2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole (PubChem CID 4121331) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole
PubChem CID4121331
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole
SMILESCC(C)(C)C1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C13H18N2S/c1-12(2,3)13(4)15-14-11(16-13)10-8-6-5-7-9-10/h5-9,15H,1-4H3
InChIKeyJAKYSQIYZUISOA-UHFFFAOYSA-N
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole (CID 4121331) is 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole is CC(C)(C)C1(C)NN=C(c2ccccc2)S1.
What is the InChIKey of 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole?
The InChIKey is JAKYSQIYZUISOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-12(2,3)13(4)15-14-11(16-13)10-8-6-5-7-9-10/h5-9,15H,1-4H3.
What are the key properties of 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole?
2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole has a molecular weight of 234.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-5-phenyl-3H-1,3,4-thiadiazole is sourced from PubChem (CID 4121331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).