2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide

C12H11FN4O2S2 — CID 106896291

IUPAC2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCc2cccnn2)ccc1F
InChIInChI=1S/C12H11FN4O2S2/c13-11-4-3-9(6-10(11)12(14)20)21(18,19)16-7-8-2-1-5-15-17-8/h1-6,16H,7H2,(H2,14,20)
InChIKeyRIZQPVQIQWNPQH-UHFFFAOYSA-N
MW326.38 g/mol
LogP0.73
Rot. Bonds5

About 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide

2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 106896291) has the molecular formula C12H11FN4O2S2 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID106896291
Molecular FormulaC12H11FN4O2S2
Molecular Weight326.38 g/mol
Exact Mass326.03
IUPAC Name2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCc2cccnn2)ccc1F
InChIInChI=1S/C12H11FN4O2S2/c13-11-4-3-9(6-10(11)12(14)20)21(18,19)16-7-8-2-1-5-15-17-8/h1-6,16H,7H2,(H2,14,20)
InChIKeyRIZQPVQIQWNPQH-UHFFFAOYSA-N
XLogP0.73
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide (CID 106896291) is 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)NCc2cccnn2)ccc1F.
What is the InChIKey of 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is RIZQPVQIQWNPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S2/c13-11-4-3-9(6-10(11)12(14)20)21(18,19)16-7-8-2-1-5-15-17-8/h1-6,16H,7H2,(H2,14,20).
What are the key properties of 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide?
2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 326.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106896291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).