2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole

C13H24N2S — CID 59593317

IUPAC2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole
SMILESCC(C)CC(C)(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C13H24N2S/c1-9(2)8-13(6,7)11-15-14-10(16-11)12(3,4)5/h9H,8H2,1-7H3
InChIKeyLKQQZIYQBQGPER-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.16
Rot. Bonds3

About 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole

2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole (PubChem CID 59593317) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole
PubChem CID59593317
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole
SMILESCC(C)CC(C)(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C13H24N2S/c1-9(2)8-13(6,7)11-15-14-10(16-11)12(3,4)5/h9H,8H2,1-7H3
InChIKeyLKQQZIYQBQGPER-UHFFFAOYSA-N
XLogP4.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole (CID 59593317) is 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole is CC(C)CC(C)(C)c1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole?
The InChIKey is LKQQZIYQBQGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-9(2)8-13(6,7)11-15-14-10(16-11)12(3,4)5/h9H,8H2,1-7H3.
What are the key properties of 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole?
2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole has a molecular weight of 240.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 59593317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).