5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione

C9H6F3N3S2 — CID 2731552

IUPAC5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)
InChIKeyZYXQGZKFNXNWHP-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.96
Rot. Bonds2

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

5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2731552) has the molecular formula C9H6F3N3S2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2731552
Molecular FormulaC9H6F3N3S2
Molecular Weight277.30 g/mol
Exact Mass277.00
IUPAC Name5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)
InChIKeyZYXQGZKFNXNWHP-UHFFFAOYSA-N
XLogP3.96
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.96
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-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione (CID 2731552) is 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1ccc(Nc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZYXQGZKFNXNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16).
What are the key properties of 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 277.30 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2731552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).