5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole

C11H19BrN2S — CID 65280138

IUPAC5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C11H19BrN2S/c1-5-6-9-13-10(15-14-9)7-8(12)11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyHPSZBBGHUMNSGW-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.84
Rot. Bonds4

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

5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole (PubChem CID 65280138) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole
PubChem CID65280138
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C11H19BrN2S/c1-5-6-9-13-10(15-14-9)7-8(12)11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyHPSZBBGHUMNSGW-UHFFFAOYSA-N
XLogP3.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-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-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole (CID 65280138) is 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole is CCCc1nsc(CC(Br)C(C)(C)C)n1.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole?
The InChIKey is HPSZBBGHUMNSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S/c1-5-6-9-13-10(15-14-9)7-8(12)11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole?
5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole has a molecular weight of 291.26 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3-dimethylbutyl)-3-propyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).