2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone

C12H12FN3OS2 — CID 2416630

IUPAC2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone
SMILES[H]/N=c1\sc(SCC)nn1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN3OS2/c1-2-18-12-15-16(11(14)19-12)7-10(17)8-3-5-9(13)6-4-8/h3-6,14H,2,7H2,1H3/b14-11-
InChIKeyXNMNKXUUFRNYQF-KAMYIIQDSA-N
MW297.38 g/mol
LogP2.56
Rot. Bonds5

About 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone

2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 2416630) has the molecular formula C12H12FN3OS2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone
PubChem CID2416630
Molecular FormulaC12H12FN3OS2
Molecular Weight297.38 g/mol
Exact Mass297.04
IUPAC Name2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone
SMILES[H]/N=c1\sc(SCC)nn1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN3OS2/c1-2-18-12-15-16(11(14)19-12)7-10(17)8-3-5-9(13)6-4-8/h3-6,14H,2,7H2,1H3/b14-11-
InChIKeyXNMNKXUUFRNYQF-KAMYIIQDSA-N
XLogP2.56
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone (CID 2416630) is 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone is [H]/N=c1\sc(SCC)nn1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone?
The InChIKey is XNMNKXUUFRNYQF-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H12FN3OS2/c1-2-18-12-15-16(11(14)19-12)7-10(17)8-3-5-9(13)6-4-8/h3-6,14H,2,7H2,1H3/b14-11-.
What are the key properties of 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone?
2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 297.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 2416630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).