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

C11H6F5N3O2S3 — CID 135153706

IUPAC4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H6F5N3O2S3/c12-9(13)7-8(23-19-18-7)10(22)17-5-1-3-6(4-2-5)24(20,21)11(14,15)16/h1-4,9H,(H,17,22)
InChIKeySIBMKCHHDIZIBA-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.56
Rot. Bonds4

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

4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135153706) has the molecular formula C11H6F5N3O2S3 and a molecular weight of 403.38 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135153706
Molecular FormulaC11H6F5N3O2S3
Molecular Weight403.38 g/mol
Exact Mass402.95
IUPAC Name4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H6F5N3O2S3/c12-9(13)7-8(23-19-18-7)10(22)17-5-1-3-6(4-2-5)24(20,21)11(14,15)16/h1-4,9H,(H,17,22)
InChIKeySIBMKCHHDIZIBA-UHFFFAOYSA-N
XLogP3.56
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide (CID 135153706) is 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide is O=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)cc1)C(F)(F)F.
What is the InChIKey of 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is SIBMKCHHDIZIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5N3O2S3/c12-9(13)7-8(23-19-18-7)10(22)17-5-1-3-6(4-2-5)24(20,21)11(14,15)16/h1-4,9H,(H,17,22).
What are the key properties of 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 403.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).