5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole

C6H9BrN2S — CID 83889791

IUPAC5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole
SMILESCC(C)Cc1nsc(Br)n1
InChIInChI=1S/C6H9BrN2S/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3
InChIKeyWZMGCJHULCQFFY-UHFFFAOYSA-N
MW221.12 g/mol
LogP2.50
Rot. Bonds2

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

5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole (PubChem CID 83889791) has the molecular formula C6H9BrN2S and a molecular weight of 221.12 g/mol. Its IUPAC name is 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole
PubChem CID83889791
Molecular FormulaC6H9BrN2S
Molecular Weight221.12 g/mol
Exact Mass219.97
IUPAC Name5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole
SMILESCC(C)Cc1nsc(Br)n1
InChIInChI=1S/C6H9BrN2S/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3
InChIKeyWZMGCJHULCQFFY-UHFFFAOYSA-N
XLogP2.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole (CID 83889791) is 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole is CC(C)Cc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole?
The InChIKey is WZMGCJHULCQFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2S/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3.
What are the key properties of 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole?
5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole has a molecular weight of 221.12 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylpropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 83889791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).