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

C9H7FN2S3 — CID 2080993

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H7FN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKeyFAGPHTLDGPJDIY-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.63
Rot. Bonds3

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

5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2080993) has the molecular formula C9H7FN2S3 and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2080993
Molecular FormulaC9H7FN2S3
Molecular Weight258.37 g/mol
Exact Mass257.98
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H7FN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKeyFAGPHTLDGPJDIY-UHFFFAOYSA-N
XLogP3.63
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 2080993) is 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is Fc1ccc(CSc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is FAGPHTLDGPJDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13).
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 258.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2080993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).