5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole

C12H15BrN2S — CID 102943185

IUPAC5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole
SMILESBrc1nsc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C12H15BrN2S/c13-11-14-10(16-15-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2
InChIKeyYSJMXLUMWRTUHW-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.77
Rot. Bonds1

About 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole

5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole (PubChem CID 102943185) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole
PubChem CID102943185
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole
SMILESBrc1nsc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C12H15BrN2S/c13-11-14-10(16-15-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2
InChIKeyYSJMXLUMWRTUHW-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole?
The IUPAC name of 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole (CID 102943185) is 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole?
The canonical SMILES for 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole is Brc1nsc(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole?
The InChIKey is YSJMXLUMWRTUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c13-11-14-10(16-15-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2.
What are the key properties of 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole?
5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole has a molecular weight of 299.24 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-3-bromo-1,2,4-thiadiazole is sourced from PubChem (CID 102943185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).