2-tert-butyl-5-methyl-1,3,4-thiadiazole

C7H12N2S — CID 22943597

IUPAC2-tert-butyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S/c1-5-8-9-6(10-5)7(2,3)4/h1-4H3
InChIKeyXPDYZLWFPCCFLY-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.14
Rot. Bonds

About 2-tert-butyl-5-methyl-1,3,4-thiadiazole

2-tert-butyl-5-methyl-1,3,4-thiadiazole (PubChem CID 22943597) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3,4-thiadiazole
PubChem CID22943597
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-tert-butyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S/c1-5-8-9-6(10-5)7(2,3)4/h1-4H3
InChIKeyXPDYZLWFPCCFLY-UHFFFAOYSA-N
XLogP2.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.14
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-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-methyl-1,3,4-thiadiazole (CID 22943597) is 2-tert-butyl-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3,4-thiadiazole is Cc1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3,4-thiadiazole?
The InChIKey is XPDYZLWFPCCFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-5-8-9-6(10-5)7(2,3)4/h1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1,3,4-thiadiazole?
2-tert-butyl-5-methyl-1,3,4-thiadiazole has a molecular weight of 156.25 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 22943597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).