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

C11H17BrN2S — CID 65280135

IUPAC5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESCC(C)(C)C(Br)Cc1nc(C2CC2)ns1
InChIInChI=1S/C11H17BrN2S/c1-11(2,3)8(12)6-9-13-10(14-15-9)7-4-5-7/h7-8H,4-6H2,1-3H3
InChIKeyMHDZOFKJHYCSOB-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.77
Rot. Bonds3

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

5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 65280135) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID65280135
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESCC(C)(C)C(Br)Cc1nc(C2CC2)ns1
InChIInChI=1S/C11H17BrN2S/c1-11(2,3)8(12)6-9-13-10(14-15-9)7-4-5-7/h7-8H,4-6H2,1-3H3
InChIKeyMHDZOFKJHYCSOB-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.77
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-cyclopropyl-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-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole (CID 65280135) is 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole is CC(C)(C)C(Br)Cc1nc(C2CC2)ns1.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is MHDZOFKJHYCSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-11(2,3)8(12)6-9-13-10(14-15-9)7-4-5-7/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(2-bromo-3,3-dimethylbutyl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 289.24 g/mol, XLogP of 3.77, 3 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-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).