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

C11H6F5N3S2 — CID 135153614

IUPAC4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H6F5N3S2/c12-9(13)7-8(21-19-18-7)10(20)17-6-3-1-2-5(4-6)11(14,15)16/h1-4,9H,(H,17,20)
InChIKeyZAMUEZWEUYIUKH-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.28
Rot. Bonds3

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

4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135153614) has the molecular formula C11H6F5N3S2 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135153614
Molecular FormulaC11H6F5N3S2
Molecular Weight339.31 g/mol
Exact Mass338.99
IUPAC Name4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H6F5N3S2/c12-9(13)7-8(21-19-18-7)10(20)17-6-3-1-2-5(4-6)11(14,15)16/h1-4,9H,(H,17,20)
InChIKeyZAMUEZWEUYIUKH-UHFFFAOYSA-N
XLogP4.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.28
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-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide (CID 135153614) is 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide is FC(F)c1nnsc1C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is ZAMUEZWEUYIUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5N3S2/c12-9(13)7-8(21-19-18-7)10(20)17-6-3-1-2-5(4-6)11(14,15)16/h1-4,9H,(H,17,20).
What are the key properties of 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 339.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).