2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole

C11H13N3S — CID 165372247

IUPAC2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccncc1-c1nncs1
InChIInChI=1S/C11H13N3S/c1-11(2,3)9-4-5-12-6-8(9)10-14-13-7-15-10/h4-7H,1-3H3
InChIKeyMDSVKXLVLPZFJR-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.90
Rot. Bonds1

About 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole

2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole (PubChem CID 165372247) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole
PubChem CID165372247
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccncc1-c1nncs1
InChIInChI=1S/C11H13N3S/c1-11(2,3)9-4-5-12-6-8(9)10-14-13-7-15-10/h4-7H,1-3H3
InChIKeyMDSVKXLVLPZFJR-UHFFFAOYSA-N
XLogP2.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole (CID 165372247) is 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole is CC(C)(C)c1ccncc1-c1nncs1.
What is the InChIKey of 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole?
The InChIKey is MDSVKXLVLPZFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-11(2,3)9-4-5-12-6-8(9)10-14-13-7-15-10/h4-7H,1-3H3.
What are the key properties of 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole?
2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole has a molecular weight of 219.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-pyridinyl)-1,3,4-thiadiazole is sourced from PubChem (CID 165372247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).