3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide

C13H12FN3O2S2 — CID 106597161

IUPAC3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide
SMILESCN(c1cccc(F)c1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H12FN3O2S2/c1-17(10-5-2-4-9(14)8-10)21(18,19)11-6-3-7-16-12(11)13(15)20/h2-8H,1H3,(H2,15,20)
InChIKeyUSTARAUSQHWQDM-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.68
Rot. Bonds4

About 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide

3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597161) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID106597161
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide
SMILESCN(c1cccc(F)c1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H12FN3O2S2/c1-17(10-5-2-4-9(14)8-10)21(18,19)11-6-3-7-16-12(11)13(15)20/h2-8H,1H3,(H2,15,20)
InChIKeyUSTARAUSQHWQDM-UHFFFAOYSA-N
XLogP1.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-(2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597154
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide
CID 107735369
3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219
3-[(2,5-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596322
3-(dibutylsulfamoyl)pyridine-2-carbothioamide
CID 106596522
2,5-dichloro-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 100508280
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide
CID 62971226
N-(3-fluorophenyl)-N-methyl-2-(methylamino)pyridine-4-sulfonamide
CID 62157049
3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596341
6-amino-5-chloro-N-(3-fluorophenyl)-N-methylpyridine-3-sulfonamide
CID 64600904

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide (CID 106597161) is 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide is CN(c1cccc(F)c1)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is USTARAUSQHWQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-17(10-5-2-4-9(14)8-10)21(18,19)11-6-3-7-16-12(11)13(15)20/h2-8H,1H3,(H2,15,20).
What are the key properties of 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide?
3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 325.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).