4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole

C13H16N2S — CID 20774353

IUPAC4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
SMILESCC(C)(C)Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C13H16N2S/c1-13(2,3)8-10-4-6-11(7-5-10)12-9-16-15-14-12/h4-7,9H,8H2,1-3H3
InChIKeyFPDANLPOXYLYBQ-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.79
Rot. Bonds2

About 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole

4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole (PubChem CID 20774353) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
PubChem CID20774353
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
SMILESCC(C)(C)Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C13H16N2S/c1-13(2,3)8-10-4-6-11(7-5-10)12-9-16-15-14-12/h4-7,9H,8H2,1-3H3
InChIKeyFPDANLPOXYLYBQ-UHFFFAOYSA-N
XLogP3.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole (CID 20774353) is 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole is CC(C)(C)Cc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole?
The InChIKey is FPDANLPOXYLYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-13(2,3)8-10-4-6-11(7-5-10)12-9-16-15-14-12/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole?
4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole has a molecular weight of 232.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole is sourced from PubChem (CID 20774353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).