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

C9H9N3S2 — CID 4069691

IUPAC2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C9H9N3S2/c1-7-11-12-9(14-7)13-6-8-4-2-3-5-10-8/h2-5H,6H2,1H3
InChIKeyOOKIBNBJZCFXFN-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.53
Rot. Bonds3

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

2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole (PubChem CID 4069691) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
PubChem CID4069691
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C9H9N3S2/c1-7-11-12-9(14-7)13-6-8-4-2-3-5-10-8/h2-5H,6H2,1H3
InChIKeyOOKIBNBJZCFXFN-UHFFFAOYSA-N
XLogP2.53
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole (CID 4069691) is 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole is Cc1nnc(SCc2ccccn2)s1.
What is the InChIKey of 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is OOKIBNBJZCFXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-7-11-12-9(14-7)13-6-8-4-2-3-5-10-8/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole?
2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 223.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 4069691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).