2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C13H16N2S2 — CID 583826

IUPAC2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)c(CSc2nnc(C)s2)c(C)c1
InChIInChI=1S/C13H16N2S2/c1-8-5-9(2)12(10(3)6-8)7-16-13-15-14-11(4)17-13/h5-6H,7H2,1-4H3
InChIKeyOAUKWGRIAUHEAR-UHFFFAOYSA-N
MW264.42 g/mol
LogP4.06
Rot. Bonds3

About 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 583826) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID583826
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)c(CSc2nnc(C)s2)c(C)c1
InChIInChI=1S/C13H16N2S2/c1-8-5-9(2)12(10(3)6-8)7-16-13-15-14-11(4)17-13/h5-6H,7H2,1-4H3
InChIKeyOAUKWGRIAUHEAR-UHFFFAOYSA-N
XLogP4.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 583826) is 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole is Cc1cc(C)c(CSc2nnc(C)s2)c(C)c1.
What is the InChIKey of 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is OAUKWGRIAUHEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-8-5-9(2)12(10(3)6-8)7-16-13-15-14-11(4)17-13/h5-6H,7H2,1-4H3.
What are the key properties of 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 264.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 583826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).