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

C5H7BrN2S — CID 46942155

IUPAC2-bromo-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Br)s1
InChIInChI=1S/C5H7BrN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3
InChIKeyONBQFBOZPYFOOQ-UHFFFAOYSA-N
MW207.10 g/mol
LogP2.42
Rot. Bonds1

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

2-bromo-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 46942155) has the molecular formula C5H7BrN2S and a molecular weight of 207.10 g/mol. Its IUPAC name is 2-bromo-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID46942155
Molecular FormulaC5H7BrN2S
Molecular Weight207.10 g/mol
Exact Mass205.95
IUPAC Name2-bromo-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Br)s1
InChIInChI=1S/C5H7BrN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3
InChIKeyONBQFBOZPYFOOQ-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 2-bromo-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-propan-2-yl-1,3,4-thiadiazole (CID 46942155) is 2-bromo-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is ONBQFBOZPYFOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3.
What are the key properties of 2-bromo-5-propan-2-yl-1,3,4-thiadiazole?
2-bromo-5-propan-2-yl-1,3,4-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 2-bromo-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 46942155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).