5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide

C12H9F2N3O2S2 — CID 114614005

IUPAC5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C12H9F2N3O2S2/c13-9-3-1-7(5-10(9)14)17-21(18,19)8-2-4-11(12(15)20)16-6-8/h1-6,17H,(H2,15,20)
InChIKeyBXKGEYXFVHQLLC-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.79
Rot. Bonds4

About 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide

5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614005) has the molecular formula C12H9F2N3O2S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614005
Molecular FormulaC12H9F2N3O2S2
Molecular Weight329.35 g/mol
Exact Mass329.01
IUPAC Name5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C12H9F2N3O2S2/c13-9-3-1-7(5-10(9)14)17-21(18,19)8-2-4-11(12(15)20)16-6-8/h1-6,17H,(H2,15,20)
InChIKeyBXKGEYXFVHQLLC-UHFFFAOYSA-N
XLogP1.79
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613979
5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614162
5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613978
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
N-(3,4-difluorophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-sulfonamide
CID 133355153
3-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596336
5-chloro-N-(3,4-difluorophenyl)-6-hydrazinylpyridine-3-sulfonamide
CID 64606448
5-[(3-chloro-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614097
4-amino-N-(3,4-difluorophenyl)benzenesulfonamide
CID 16790684
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614005) is 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is BXKGEYXFVHQLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2S2/c13-9-3-1-7(5-10(9)14)17-21(18,19)8-2-4-11(12(15)20)16-6-8/h1-6,17H,(H2,15,20).
What are the key properties of 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 329.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).