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

C12H12FN3OS2 — CID 2522294

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESNc1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H12FN3OS2/c13-9-5-3-8(4-6-9)10(17)2-1-7-18-12-16-15-11(14)19-12/h3-6H,1-2,7H2,(H2,14,15)
InChIKeyQGSKGADIXYMPCP-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.01
Rot. Bonds6

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 2522294) has the molecular formula C12H12FN3OS2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID2522294
Molecular FormulaC12H12FN3OS2
Molecular Weight297.38 g/mol
Exact Mass297.04
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESNc1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H12FN3OS2/c13-9-5-3-8(4-6-9)10(17)2-1-7-18-12-16-15-11(14)19-12/h3-6H,1-2,7H2,(H2,14,15)
InChIKeyQGSKGADIXYMPCP-UHFFFAOYSA-N
XLogP3.01
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 2522294) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one is Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is QGSKGADIXYMPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS2/c13-9-5-3-8(4-6-9)10(17)2-1-7-18-12-16-15-11(14)19-12/h3-6H,1-2,7H2,(H2,14,15).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 297.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 2522294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).