5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide

C9H10F3N3O2S2 — CID 114614446

IUPAC5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCC(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O2S2/c10-9(11,12)3-4-15-19(16,17)6-1-2-7(8(13)18)14-5-6/h1-2,5,15H,3-4H2,(H2,13,18)
InChIKeyPLQCMFXHYRUWRW-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.95
Rot. Bonds5

About 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide

5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 114614446) has the molecular formula C9H10F3N3O2S2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
PubChem CID114614446
Molecular FormulaC9H10F3N3O2S2
Molecular Weight313.33 g/mol
Exact Mass313.02
IUPAC Name5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCC(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O2S2/c10-9(11,12)3-4-15-19(16,17)6-1-2-7(8(13)18)14-5-6/h1-2,5,15H,3-4H2,(H2,13,18)
InChIKeyPLQCMFXHYRUWRW-UHFFFAOYSA-N
XLogP0.95
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-(2-cyclohexylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614203
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809
5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614024
5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614071
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674
2-hydrazinyl-N-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonamide
CID 63227725
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-cyclopropylpropanamide
CID 114614582
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
5-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614340
5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614449
5-[(2-methylcyclopentyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 107418739

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide (CID 114614446) is 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)NCCC(F)(F)F)cn1.
What is the InChIKey of 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is PLQCMFXHYRUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S2/c10-9(11,12)3-4-15-19(16,17)6-1-2-7(8(13)18)14-5-6/h1-2,5,15H,3-4H2,(H2,13,18).
What are the key properties of 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide?
5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 313.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114614446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).