5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide

C13H12FN3O2S2 — CID 114614024

IUPAC5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H12FN3O2S2/c14-10-3-1-9(2-4-10)7-17-21(18,19)11-5-6-12(13(15)20)16-8-11/h1-6,8,17H,7H2,(H2,15,20)
InChIKeyLKAGNFLOXPBVQO-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.33
Rot. Bonds5

About 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide

5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614024) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID114614024
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H12FN3O2S2/c14-10-3-1-9(2-4-10)7-17-21(18,19)11-5-6-12(13(15)20)16-8-11/h1-6,8,17H,7H2,(H2,15,20)
InChIKeyLKAGNFLOXPBVQO-UHFFFAOYSA-N
XLogP1.33
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.33
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

6-(aminomethyl)-N-[(4-fluorophenyl)methyl]pyridine-3-sulfonamide
CID 114613015
5-[[(4-fluorophenyl)sulfonylamino]methyl]pyridine-2-carboxylate
CID 131742514
5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
CID 114614446
4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 90990660
N-[(4-aminophenyl)methyl]-4-fluorobenzenesulfonamide
CID 39380215
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-[(3-methyl-1,2-oxazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614370
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809
5-(2-cyclohexylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614203
5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614449
5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide (CID 114614024) is 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cn1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is LKAGNFLOXPBVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c14-10-3-1-9(2-4-10)7-17-21(18,19)11-5-6-12(13(15)20)16-8-11/h1-6,8,17H,7H2,(H2,15,20).
What are the key properties of 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide?
5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 325.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).