5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione

C14H11N3OS2 — CID 71654571

IUPAC5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccnc2SCc2ccccc2)o1
InChIInChI=1S/C14H11N3OS2/c19-14-17-16-12(18-14)11-7-4-8-15-13(11)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
InChIKeyQUOAXMSEIMLNMO-UHFFFAOYSA-N
MW301.40 g/mol
LogP4.09
Rot. Bonds4

About 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione

5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 71654571) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID71654571
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccnc2SCc2ccccc2)o1
InChIInChI=1S/C14H11N3OS2/c19-14-17-16-12(18-14)11-7-4-8-15-13(11)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
InChIKeyQUOAXMSEIMLNMO-UHFFFAOYSA-N
XLogP4.09
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione (CID 71654571) is 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cccnc2SCc2ccccc2)o1.
What is the InChIKey of 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is QUOAXMSEIMLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2/c19-14-17-16-12(18-14)11-7-4-8-15-13(11)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19).
What are the key properties of 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 301.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 71654571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).