5-bromo-3-propan-2-yl-1,2,4-thiadiazole

C5H7BrN2S — CID 53408113

IUPAC5-bromo-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Br)n1
InChIInChI=1S/C5H7BrN2S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3
InChIKeyHPJOCIBAPMQHBN-UHFFFAOYSA-N
MW207.10 g/mol
LogP2.42
Rot. Bonds1

About 5-bromo-3-propan-2-yl-1,2,4-thiadiazole

5-bromo-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 53408113) has the molecular formula C5H7BrN2S and a molecular weight of 207.10 g/mol. Its IUPAC name is 5-bromo-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID53408113
Molecular FormulaC5H7BrN2S
Molecular Weight207.10 g/mol
Exact Mass205.95
IUPAC Name5-bromo-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Br)n1
InChIInChI=1S/C5H7BrN2S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3
InChIKeyHPJOCIBAPMQHBN-UHFFFAOYSA-N
XLogP2.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-propan-2-yl-1,2,4-thiadiazole (CID 53408113) is 5-bromo-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is HPJOCIBAPMQHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3.
What are the key properties of 5-bromo-3-propan-2-yl-1,2,4-thiadiazole?
5-bromo-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 207.10 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 53408113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).