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

C9H13BrN2S — CID 130948896

IUPAC3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole
SMILESCC(C)CC1CC1c1nc(Br)ns1
InChIInChI=1S/C9H13BrN2S/c1-5(2)3-6-4-7(6)8-11-9(10)12-13-8/h5-7H,3-4H2,1-2H3
InChIKeyYCVQKOXAOFKRJU-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.45
Rot. Bonds3

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

3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole (PubChem CID 130948896) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole
PubChem CID130948896
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole
SMILESCC(C)CC1CC1c1nc(Br)ns1
InChIInChI=1S/C9H13BrN2S/c1-5(2)3-6-4-7(6)8-11-9(10)12-13-8/h5-7H,3-4H2,1-2H3
InChIKeyYCVQKOXAOFKRJU-UHFFFAOYSA-N
XLogP3.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole (CID 130948896) is 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole is CC(C)CC1CC1c1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole?
The InChIKey is YCVQKOXAOFKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-5(2)3-6-4-7(6)8-11-9(10)12-13-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole?
3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole has a molecular weight of 261.19 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole is sourced from PubChem (CID 130948896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).