5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole

C14H13N3S2 — CID 2746653

IUPAC5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole
SMILESc1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIInChI=1S/C14H13N3S2/c1-2-6-11(7-3-1)10-18-14-17-16-13(19-14)12-8-4-5-9-15-12/h1-9,13,16H,10H2
InChIKeyIQZPEFTWPLGMGB-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.62
Rot. Bonds3

About 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole

5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 2746653) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole
PubChem CID2746653
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole
SMILESc1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIInChI=1S/C14H13N3S2/c1-2-6-11(7-3-1)10-18-14-17-16-13(19-14)12-8-4-5-9-15-12/h1-9,13,16H,10H2
InChIKeyIQZPEFTWPLGMGB-UHFFFAOYSA-N
XLogP3.62
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole (CID 2746653) is 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole is c1ccc(CSC2=NNC(c3ccccn3)S2)cc1.
What is the InChIKey of 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is IQZPEFTWPLGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-2-6-11(7-3-1)10-18-14-17-16-13(19-14)12-8-4-5-9-15-12/h1-9,13,16H,10H2.
What are the key properties of 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole?
5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 287.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 2746653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).