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

C10H4F6N2S2 — CID 18707666

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1cc(-c2n[nH]c(=S)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H4F6N2S2/c11-9(12,13)5-1-4(7-17-18-8(19)20-7)2-6(3-5)10(14,15)16/h1-3H,(H,18,19)
InChIKeyKEVJPSBYBRXZAG-UHFFFAOYSA-N
MW330.28 g/mol
LogP4.91
Rot. Bonds1

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

5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18707666) has the molecular formula C10H4F6N2S2 and a molecular weight of 330.28 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID18707666
Molecular FormulaC10H4F6N2S2
Molecular Weight330.28 g/mol
Exact Mass329.97
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1cc(-c2n[nH]c(=S)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H4F6N2S2/c11-9(12,13)5-1-4(7-17-18-8(19)20-7)2-6(3-5)10(14,15)16/h1-3H,(H,18,19)
InChIKeyKEVJPSBYBRXZAG-UHFFFAOYSA-N
XLogP4.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione (CID 18707666) is 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1cc(-c2n[nH]c(=S)s2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KEVJPSBYBRXZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N2S2/c11-9(12,13)5-1-4(7-17-18-8(19)20-7)2-6(3-5)10(14,15)16/h1-3H,(H,18,19).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 330.28 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18707666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).