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

C8H5BrFN3S2 — CID 65438145

IUPAC5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Nc2n[nH]c(=S)s2)ccc1Br
InChIInChI=1S/C8H5BrFN3S2/c9-5-2-1-4(3-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyNBFXEIAZIQXPNF-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.85
Rot. Bonds2

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

5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 65438145) has the molecular formula C8H5BrFN3S2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID65438145
Molecular FormulaC8H5BrFN3S2
Molecular Weight306.19 g/mol
Exact Mass304.91
IUPAC Name5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Nc2n[nH]c(=S)s2)ccc1Br
InChIInChI=1S/C8H5BrFN3S2/c9-5-2-1-4(3-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyNBFXEIAZIQXPNF-UHFFFAOYSA-N
XLogP3.85
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.85
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-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 65438145) is 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is Fc1cc(Nc2n[nH]c(=S)s2)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NBFXEIAZIQXPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN3S2/c9-5-2-1-4(3-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 306.19 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 65438145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).