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

C9H15BrN2S — CID 102943481

IUPAC3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole
SMILESCC(Cc1nc(Br)ns1)C(C)(C)C
InChIInChI=1S/C9H15BrN2S/c1-6(9(2,3)4)5-7-11-8(10)12-13-7/h6H,5H2,1-4H3
InChIKeyFFJUNWBMYSDDRT-UHFFFAOYSA-N
MW263.20 g/mol
LogP3.53
Rot. Bonds2

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

3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole (PubChem CID 102943481) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole
PubChem CID102943481
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole
SMILESCC(Cc1nc(Br)ns1)C(C)(C)C
InChIInChI=1S/C9H15BrN2S/c1-6(9(2,3)4)5-7-11-8(10)12-13-7/h6H,5H2,1-4H3
InChIKeyFFJUNWBMYSDDRT-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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Related Compounds

3-bromo-5-(propan-2-yloxymethyl)-1,2,4-thiadiazole
CID 102943243
3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102943206
3-bromo-5-(2-cyclopropylethyl)-1,2,4-thiadiazole
CID 130871494
1-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3-dimethylbutan-2-amine
CID 65280352
1-(3-ethyl-1,2,4-thiadiazol-5-yl)propan-2-amine
CID 65280169
3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole
CID 147906538
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-amine
CID 65280781
3-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)butan-2-ol
CID 65280373
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pentan-2-amine
CID 65280231
2-[5-(2-methylpropyl)-1,2,4-thiadiazol-3-yl]ethanamine
CID 82406035
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-methylbutan-2-amine
CID 65279940
3-bromo-5-[2-(2-methylpropyl)cyclopropyl]-1,2,4-thiadiazole
CID 130948896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole (CID 102943481) is 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole is CC(Cc1nc(Br)ns1)C(C)(C)C.
What is the InChIKey of 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole?
The InChIKey is FFJUNWBMYSDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-6(9(2,3)4)5-7-11-8(10)12-13-7/h6H,5H2,1-4H3.
What are the key properties of 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole?
3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-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 3-bromo-5-(2,3,3-trimethylbutyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).