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

C8H5FN2S2 — CID 23007048

IUPAC5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cccc(-c2n[nH]c(=S)s2)c1
InChIInChI=1S/C8H5FN2S2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKeyKMUGZQUJQXAZQC-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.01
Rot. Bonds1

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

5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 23007048) has the molecular formula C8H5FN2S2 and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID23007048
Molecular FormulaC8H5FN2S2
Molecular Weight212.27 g/mol
Exact Mass211.99
IUPAC Name5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cccc(-c2n[nH]c(=S)s2)c1
InChIInChI=1S/C8H5FN2S2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKeyKMUGZQUJQXAZQC-UHFFFAOYSA-N
XLogP3.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione (CID 23007048) is 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione is Fc1cccc(-c2n[nH]c(=S)s2)c1.
What is the InChIKey of 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KMUGZQUJQXAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2S2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12).
What are the key properties of 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 212.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 23007048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).