4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one

C6H8BrN3OS — CID 67409624

IUPAC4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one
SMILESCC(=O)CCNc1nnc(Br)s1
InChIInChI=1S/C6H8BrN3OS/c1-4(11)2-3-8-6-10-9-5(7)12-6/h2-3H2,1H3,(H,8,10)
InChIKeyIYQCHWAGRUQSDC-UHFFFAOYSA-N
MW250.12 g/mol
LogP1.69
Rot. Bonds4

About 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one

4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one (PubChem CID 67409624) has the molecular formula C6H8BrN3OS and a molecular weight of 250.12 g/mol. Its IUPAC name is 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one.

Molecular Properties

Compound Name4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one
PubChem CID67409624
Molecular FormulaC6H8BrN3OS
Molecular Weight250.12 g/mol
Exact Mass248.96
IUPAC Name4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one
SMILESCC(=O)CCNc1nnc(Br)s1
InChIInChI=1S/C6H8BrN3OS/c1-4(11)2-3-8-6-10-9-5(7)12-6/h2-3H2,1H3,(H,8,10)
InChIKeyIYQCHWAGRUQSDC-UHFFFAOYSA-N
XLogP1.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one?
The IUPAC name of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one (CID 67409624) is 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one.
What is the SMILES notation for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one?
The canonical SMILES for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one is CC(=O)CCNc1nnc(Br)s1.
What is the InChIKey of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one?
The InChIKey is IYQCHWAGRUQSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3OS/c1-4(11)2-3-8-6-10-9-5(7)12-6/h2-3H2,1H3,(H,8,10).
What are the key properties of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one?
4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one has a molecular weight of 250.12 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]butan-2-one is sourced from PubChem (CID 67409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).