5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole

C8H6BrN3S2 — CID 104810006

IUPAC5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESBrc1cncc(CSc2ncns2)c1
InChIInChI=1S/C8H6BrN3S2/c9-7-1-6(2-10-3-7)4-13-8-11-5-12-14-8/h1-3,5H,4H2
InChIKeyJXKNJGGGAYVVBF-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.99
Rot. Bonds3

About 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole

5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole (PubChem CID 104810006) has the molecular formula C8H6BrN3S2 and a molecular weight of 288.20 g/mol. Its IUPAC name is 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole
PubChem CID104810006
Molecular FormulaC8H6BrN3S2
Molecular Weight288.20 g/mol
Exact Mass286.92
IUPAC Name5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESBrc1cncc(CSc2ncns2)c1
InChIInChI=1S/C8H6BrN3S2/c9-7-1-6(2-10-3-7)4-13-8-11-5-12-14-8/h1-3,5H,4H2
InChIKeyJXKNJGGGAYVVBF-UHFFFAOYSA-N
XLogP2.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 115580564
3-bromo-5-(pyridin-2-ylsulfanylmethyl)pyridine
CID 115580538
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
2-[(5-bromo-3-pyridinyl)methylsulfanyl]pyridin-3-amine
CID 104797919
3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 115590101
12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 39530247
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 104922705
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole (CID 104810006) is 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole is Brc1cncc(CSc2ncns2)c1.
What is the InChIKey of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole?
The InChIKey is JXKNJGGGAYVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3S2/c9-7-1-6(2-10-3-7)4-13-8-11-5-12-14-8/h1-3,5H,4H2.
What are the key properties of 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole?
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole has a molecular weight of 288.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-pyridinyl)methylsulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 104810006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).