3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole

C9H16N2S — CID 58403055

IUPAC3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(C(C)C(C)(C)C)ns1
InChIInChI=1S/C9H16N2S/c1-6(9(3,4)5)8-10-7(2)12-11-8/h6H,1-5H3
InChIKeyMIIOFZDOWSWSCD-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.00
Rot. Bonds1

About 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole

3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole (PubChem CID 58403055) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole
PubChem CID58403055
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(C(C)C(C)(C)C)ns1
InChIInChI=1S/C9H16N2S/c1-6(9(3,4)5)8-10-7(2)12-11-8/h6H,1-5H3
InChIKeyMIIOFZDOWSWSCD-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole (CID 58403055) is 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole is Cc1nc(C(C)C(C)(C)C)ns1.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole?
The InChIKey is MIIOFZDOWSWSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-6(9(3,4)5)8-10-7(2)12-11-8/h6H,1-5H3.
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole?
3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 58403055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).