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

C12H14N2S — CID 58088024

IUPAC2-tert-butyl-5-phenyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(-c2ccccc2)s1
InChIInChI=1S/C12H14N2S/c1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyIJCSIZDXRJIZDN-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.50
Rot. Bonds1

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

2-tert-butyl-5-phenyl-1,3,4-thiadiazole (PubChem CID 58088024) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-tert-butyl-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-phenyl-1,3,4-thiadiazole
PubChem CID58088024
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-tert-butyl-5-phenyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(-c2ccccc2)s1
InChIInChI=1S/C12H14N2S/c1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyIJCSIZDXRJIZDN-UHFFFAOYSA-N
XLogP3.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-phenyl-1,3,4-thiadiazole (CID 58088024) is 2-tert-butyl-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-phenyl-1,3,4-thiadiazole is CC(C)(C)c1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-tert-butyl-5-phenyl-1,3,4-thiadiazole?
The InChIKey is IJCSIZDXRJIZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-5-phenyl-1,3,4-thiadiazole?
2-tert-butyl-5-phenyl-1,3,4-thiadiazole has a molecular weight of 218.32 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 58088024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).