4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one

C12H13N3OS — CID 50994807

IUPAC4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one
SMILESNc1nnc(CCCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H13N3OS/c13-12-15-14-11(17-12)8-4-7-10(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,15)
InChIKeyBKPVFQHWQHOGOA-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.33
Rot. Bonds5

About 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one

4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one (PubChem CID 50994807) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one
PubChem CID50994807
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one
SMILESNc1nnc(CCCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H13N3OS/c13-12-15-14-11(17-12)8-4-7-10(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,15)
InChIKeyBKPVFQHWQHOGOA-UHFFFAOYSA-N
XLogP2.33
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one?
The IUPAC name of 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one (CID 50994807) is 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one is Nc1nnc(CCCC(=O)c2ccccc2)s1.
What is the InChIKey of 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one?
The InChIKey is BKPVFQHWQHOGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-12-15-14-11(17-12)8-4-7-10(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,15).
What are the key properties of 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one?
4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one has a molecular weight of 247.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 50994807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).