2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole

C14H12N4S3 — CID 660876

IUPAC2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
SMILESc1ccc(CSc2nnc(SCc3ccccn3)s2)nc1
InChIInChI=1S/C14H12N4S3/c1-3-7-15-11(5-1)9-19-13-17-18-14(21-13)20-10-12-6-2-4-8-16-12/h1-8H,9-10H2
InChIKeyWGXKCQYLRUTWTO-UHFFFAOYSA-N
MW332.48 g/mol
LogP3.91
Rot. Bonds6

About 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole

2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole (PubChem CID 660876) has the molecular formula C14H12N4S3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
PubChem CID660876
Molecular FormulaC14H12N4S3
Molecular Weight332.48 g/mol
Exact Mass332.02
IUPAC Name2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
SMILESc1ccc(CSc2nnc(SCc3ccccn3)s2)nc1
InChIInChI=1S/C14H12N4S3/c1-3-7-15-11(5-1)9-19-13-17-18-14(21-13)20-10-12-6-2-4-8-16-12/h1-8H,9-10H2
InChIKeyWGXKCQYLRUTWTO-UHFFFAOYSA-N
XLogP3.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole (CID 660876) is 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole is c1ccc(CSc2nnc(SCc3ccccn3)s2)nc1.
What is the InChIKey of 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is WGXKCQYLRUTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S3/c1-3-7-15-11(5-1)9-19-13-17-18-14(21-13)20-10-12-6-2-4-8-16-12/h1-8H,9-10H2.
What are the key properties of 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 332.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 660876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).