4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide

C11H5F6N3S2 — CID 135153630

IUPAC4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)c2snnc2C(F)(F)F)c1
InChIInChI=1S/C11H5F6N3S2/c12-10(13,14)5-2-1-3-6(4-5)18-9(21)7-8(11(15,16)17)19-20-22-7/h1-4H,(H,18,21)
InChIKeyPSQSBBSLQURQMX-UHFFFAOYSA-N
MW357.30 g/mol
LogP4.36
Rot. Bonds2

About 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide

4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135153630) has the molecular formula C11H5F6N3S2 and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135153630
Molecular FormulaC11H5F6N3S2
Molecular Weight357.30 g/mol
Exact Mass356.98
IUPAC Name4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)c2snnc2C(F)(F)F)c1
InChIInChI=1S/C11H5F6N3S2/c12-10(13,14)5-2-1-3-6(4-5)18-9(21)7-8(11(15,16)17)19-20-22-7/h1-4H,(H,18,21)
InChIKeyPSQSBBSLQURQMX-UHFFFAOYSA-N
XLogP4.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide (CID 135153630) is 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide is FC(F)(F)c1cccc(NC(=S)c2snnc2C(F)(F)F)c1.
What is the InChIKey of 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is PSQSBBSLQURQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3S2/c12-10(13,14)5-2-1-3-6(4-5)18-9(21)7-8(11(15,16)17)19-20-22-7/h1-4H,(H,18,21).
What are the key properties of 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 357.30 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).