5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole

C9H16N2S — CID 123925142

IUPAC5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole
SMILESCCC(C)(C)Cc1nc(C)ns1
InChIInChI=1S/C9H16N2S/c1-5-9(3,4)6-8-10-7(2)11-12-8/h5-6H2,1-4H3
InChIKeyGQZILXJSHGORFZ-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.83
Rot. Bonds3

About 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole

5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole (PubChem CID 123925142) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole
PubChem CID123925142
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole
SMILESCCC(C)(C)Cc1nc(C)ns1
InChIInChI=1S/C9H16N2S/c1-5-9(3,4)6-8-10-7(2)11-12-8/h5-6H2,1-4H3
InChIKeyGQZILXJSHGORFZ-UHFFFAOYSA-N
XLogP2.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-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 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole (CID 123925142) is 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole is CCC(C)(C)Cc1nc(C)ns1.
What is the InChIKey of 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is GQZILXJSHGORFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-5-9(3,4)6-8-10-7(2)11-12-8/h5-6H2,1-4H3.
What are the key properties of 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole?
5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutyl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 123925142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).