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

C8H6FN3S2 — CID 2818751

IUPAC5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cccc(Nc2n[nH]c(=S)s2)c1
InChIInChI=1S/C8H6FN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
InChIKeyYDRHTJMIYMLUAB-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.08
Rot. Bonds2

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

5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2818751) has the molecular formula C8H6FN3S2 and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID2818751
Molecular FormulaC8H6FN3S2
Molecular Weight227.29 g/mol
Exact Mass227.00
IUPAC Name5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cccc(Nc2n[nH]c(=S)s2)c1
InChIInChI=1S/C8H6FN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
InChIKeyYDRHTJMIYMLUAB-UHFFFAOYSA-N
XLogP3.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 2818751) is 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is Fc1cccc(Nc2n[nH]c(=S)s2)c1.
What is the InChIKey of 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YDRHTJMIYMLUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13).
What are the key properties of 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 227.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2818751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).