5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione

C8H5F3N4S2 — CID 82817494

IUPAC5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(Nc2n[nH]c(=S)s2)cn1
InChIInChI=1S/C8H5F3N4S2/c9-8(10,11)5-2-1-4(3-12-5)13-6-14-15-7(16)17-6/h1-3H,(H,13,14)(H,15,16)
InChIKeyOZANMZFIKQJKTK-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.36
Rot. Bonds2

About 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione

5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 82817494) has the molecular formula C8H5F3N4S2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID82817494
Molecular FormulaC8H5F3N4S2
Molecular Weight278.28 g/mol
Exact Mass277.99
IUPAC Name5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(Nc2n[nH]c(=S)s2)cn1
InChIInChI=1S/C8H5F3N4S2/c9-8(10,11)5-2-1-4(3-12-5)13-6-14-15-7(16)17-6/h1-3H,(H,13,14)(H,15,16)
InChIKeyOZANMZFIKQJKTK-UHFFFAOYSA-N
XLogP3.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione (CID 82817494) is 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1ccc(Nc2n[nH]c(=S)s2)cn1.
What is the InChIKey of 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OZANMZFIKQJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4S2/c9-8(10,11)5-2-1-4(3-12-5)13-6-14-15-7(16)17-6/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione?
5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 278.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 82817494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).