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

C9H15BrN2S — CID 63833167

IUPAC2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole
SMILESCC(Cc1nnc(Br)s1)C(C)(C)C
InChIInChI=1S/C9H15BrN2S/c1-6(9(2,3)4)5-7-11-12-8(10)13-7/h6H,5H2,1-4H3
InChIKeyQNIOMDNNDNXZOV-UHFFFAOYSA-N
MW263.20 g/mol
LogP3.53
Rot. Bonds2

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

2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole (PubChem CID 63833167) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole
PubChem CID63833167
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole
SMILESCC(Cc1nnc(Br)s1)C(C)(C)C
InChIInChI=1S/C9H15BrN2S/c1-6(9(2,3)4)5-7-11-12-8(10)13-7/h6H,5H2,1-4H3
InChIKeyQNIOMDNNDNXZOV-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole (CID 63833167) is 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole is CC(Cc1nnc(Br)s1)C(C)(C)C.
What is the InChIKey of 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole?
The InChIKey is QNIOMDNNDNXZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-6(9(2,3)4)5-7-11-12-8(10)13-7/h6H,5H2,1-4H3.
What are the key properties of 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole?
2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole has a molecular weight of 263.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63833167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).