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

C9H6F3N3OS2 — CID 2732843

IUPAC5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)Oc1ccc(Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H6F3N3OS2/c10-9(11,12)16-6-3-1-5(2-4-6)13-7-14-15-8(17)18-7/h1-4H,(H,13,14)(H,15,17)
InChIKeyGTDUUNRMQJZYGJ-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.84
Rot. Bonds3

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

5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2732843) has the molecular formula C9H6F3N3OS2 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2732843
Molecular FormulaC9H6F3N3OS2
Molecular Weight293.30 g/mol
Exact Mass292.99
IUPAC Name5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)Oc1ccc(Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H6F3N3OS2/c10-9(11,12)16-6-3-1-5(2-4-6)13-7-14-15-8(17)18-7/h1-4H,(H,13,14)(H,15,17)
InChIKeyGTDUUNRMQJZYGJ-UHFFFAOYSA-N
XLogP3.84
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.84
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-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione (CID 2732843) is 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)Oc1ccc(Nc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is GTDUUNRMQJZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS2/c10-9(11,12)16-6-3-1-5(2-4-6)13-7-14-15-8(17)18-7/h1-4H,(H,13,14)(H,15,17).
What are the key properties of 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 293.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)anilino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2732843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).