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

C9H8BrN3S2 — CID 104779107

IUPAC5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(Sc2ccncc2Br)n1
InChIInChI=1S/C9H8BrN3S2/c1-2-8-12-9(15-13-8)14-7-3-4-11-5-6(7)10/h3-5H,2H2,1H3
InChIKeyAQXFGEVCUCSNER-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.41
Rot. Bonds3

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

5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole (PubChem CID 104779107) has the molecular formula C9H8BrN3S2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole
PubChem CID104779107
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(Sc2ccncc2Br)n1
InChIInChI=1S/C9H8BrN3S2/c1-2-8-12-9(15-13-8)14-7-3-4-11-5-6(7)10/h3-5H,2H2,1H3
InChIKeyAQXFGEVCUCSNER-UHFFFAOYSA-N
XLogP3.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole (CID 104779107) is 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole is CCc1nsc(Sc2ccncc2Br)n1.
What is the InChIKey of 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole?
The InChIKey is AQXFGEVCUCSNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c1-2-8-12-9(15-13-8)14-7-3-4-11-5-6(7)10/h3-5H,2H2,1H3.
What are the key properties of 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole?
5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole has a molecular weight of 302.22 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 104779107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).