3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole

C16H12F2N2S3 — CID 3790411

IUPAC3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESFc1ccc(CSc2nsc(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H12F2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyJTWHQAITCCQJOM-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.40
Rot. Bonds6

About 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole

3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole (PubChem CID 3790411) has the molecular formula C16H12F2N2S3 and a molecular weight of 366.48 g/mol. Its IUPAC name is 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
PubChem CID3790411
Molecular FormulaC16H12F2N2S3
Molecular Weight366.48 g/mol
Exact Mass366.01
IUPAC Name3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESFc1ccc(CSc2nsc(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H12F2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyJTWHQAITCCQJOM-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole (CID 3790411) is 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole is Fc1ccc(CSc2nsc(SCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The InChIKey is JTWHQAITCCQJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2.
What are the key properties of 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole has a molecular weight of 366.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3790411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).