2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide

C12H11N3O2S2 — CID 24710907

IUPAC2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)Nc1ccncc1
InChIInChI=1S/C12H11N3O2S2/c13-12(18)10-3-1-2-4-11(10)19(16,17)15-9-5-7-14-8-6-9/h1-8H,(H2,13,18)(H,14,15)
InChIKeyOQMMLMUAMPUFAU-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.52
Rot. Bonds4

About 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide

2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide (PubChem CID 24710907) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
PubChem CID24710907
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)Nc1ccncc1
InChIInChI=1S/C12H11N3O2S2/c13-12(18)10-3-1-2-4-11(10)19(16,17)15-9-5-7-14-8-6-9/h1-8H,(H2,13,18)(H,14,15)
InChIKeyOQMMLMUAMPUFAU-UHFFFAOYSA-N
XLogP1.52
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
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 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide (CID 24710907) is 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccccc1S(=O)(=O)Nc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is OQMMLMUAMPUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-12(18)10-3-1-2-4-11(10)19(16,17)15-9-5-7-14-8-6-9/h1-8H,(H2,13,18)(H,14,15).
What are the key properties of 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide?
2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 293.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 24710907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).