2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide

C9H7FN4O2S3 — CID 114912698

IUPAC2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1S(=O)(=O)Nc1cnns1
InChIInChI=1S/C9H7FN4O2S3/c10-5-2-1-3-6(8(5)9(11)17)19(15,16)13-7-4-12-14-18-7/h1-4,13H,(H2,11,17)
InChIKeyTVOBAXNGEKJOLT-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.11
Rot. Bonds4

About 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide

2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide (PubChem CID 114912698) has the molecular formula C9H7FN4O2S3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide
PubChem CID114912698
Molecular FormulaC9H7FN4O2S3
Molecular Weight318.38 g/mol
Exact Mass317.97
IUPAC Name2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1S(=O)(=O)Nc1cnns1
InChIInChI=1S/C9H7FN4O2S3/c10-5-2-1-3-6(8(5)9(11)17)19(15,16)13-7-4-12-14-18-7/h1-4,13H,(H2,11,17)
InChIKeyTVOBAXNGEKJOLT-UHFFFAOYSA-N
XLogP1.11
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
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 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide (CID 114912698) is 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide is NC(=S)c1c(F)cccc1S(=O)(=O)Nc1cnns1.
What is the InChIKey of 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is TVOBAXNGEKJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2S3/c10-5-2-1-3-6(8(5)9(11)17)19(15,16)13-7-4-12-14-18-7/h1-4,13H,(H2,11,17).
What are the key properties of 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide?
2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 318.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(thiadiazol-5-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 114912698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).