3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole

C22H26N2S — CID 57393682

IUPAC3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccc(-c2nsc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N2S/c1-21(2,3)17-11-7-15(8-12-17)19-23-20(25-24-19)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKeyXANZXNZYMWKKSF-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.47
Rot. Bonds2

About 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole

3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole (PubChem CID 57393682) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole
PubChem CID57393682
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccc(-c2nsc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N2S/c1-21(2,3)17-11-7-15(8-12-17)19-23-20(25-24-19)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKeyXANZXNZYMWKKSF-UHFFFAOYSA-N
XLogP6.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole (CID 57393682) is 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole is CC(C)(C)c1ccc(-c2nsc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole?
The InChIKey is XANZXNZYMWKKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-21(2,3)17-11-7-15(8-12-17)19-23-20(25-24-19)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3.
What are the key properties of 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole?
3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole has a molecular weight of 350.53 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-tert-butylphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 57393682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).