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

C13H24N2S — CID 58810147

IUPAC2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(C(C)(C)C(C)(C)C)s1
InChIInChI=1S/C13H24N2S/c1-11(2,3)9-14-15-10(16-9)13(7,8)12(4,5)6/h1-8H3
InChIKeyXDTIXHPHFSKGEL-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.16
Rot. Bonds1

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

2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole (PubChem CID 58810147) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
PubChem CID58810147
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(C(C)(C)C(C)(C)C)s1
InChIInChI=1S/C13H24N2S/c1-11(2,3)9-14-15-10(16-9)13(7,8)12(4,5)6/h1-8H3
InChIKeyXDTIXHPHFSKGEL-UHFFFAOYSA-N
XLogP4.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole (CID 58810147) is 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole is CC(C)(C)c1nnc(C(C)(C)C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
The InChIKey is XDTIXHPHFSKGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-11(2,3)9-14-15-10(16-9)13(7,8)12(4,5)6/h1-8H3.
What are the key properties of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole?
2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole has a molecular weight of 240.42 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 58810147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).