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

C22H26N2S — CID 57398929

IUPAC3,5-bis(4-butylphenyl)-1,2,4-thiadiazole
SMILESCCCCc1ccc(-c2nsc(-c3ccc(CCCC)cc3)n2)cc1
InChIInChI=1S/C22H26N2S/c1-3-5-7-17-9-13-19(14-10-17)21-23-22(25-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3
InChIKeyOOWRLNBAZSZUEJ-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.56
Rot. Bonds8

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

3,5-bis(4-butylphenyl)-1,2,4-thiadiazole (PubChem CID 57398929) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis(4-butylphenyl)-1,2,4-thiadiazole
PubChem CID57398929
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name3,5-bis(4-butylphenyl)-1,2,4-thiadiazole
SMILESCCCCc1ccc(-c2nsc(-c3ccc(CCCC)cc3)n2)cc1
InChIInChI=1S/C22H26N2S/c1-3-5-7-17-9-13-19(14-10-17)21-23-22(25-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3
InChIKeyOOWRLNBAZSZUEJ-UHFFFAOYSA-N
XLogP6.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.56
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-butylphenyl)-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole (CID 57398929) is 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole is CCCCc1ccc(-c2nsc(-c3ccc(CCCC)cc3)n2)cc1.
What is the InChIKey of 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole?
The InChIKey is OOWRLNBAZSZUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-3-5-7-17-9-13-19(14-10-17)21-23-22(25-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3.
What are the key properties of 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole?
3,5-bis(4-butylphenyl)-1,2,4-thiadiazole has a molecular weight of 350.53 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-butylphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 57398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).