1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide

C7H12F3N3O2S2 — CID 114808402

IUPAC1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S2/c8-7(9,10)4-12-17(14,15)13-3-1-2-5(13)6(11)16/h5,12H,1-4H2,(H2,11,16)
InChIKeySVQOUHCFODKFHT-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.13
Rot. Bonds4

About 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide

1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide (PubChem CID 114808402) has the molecular formula C7H12F3N3O2S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide
PubChem CID114808402
Molecular FormulaC7H12F3N3O2S2
Molecular Weight291.32 g/mol
Exact Mass291.03
IUPAC Name1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S2/c8-7(9,10)4-12-17(14,15)13-3-1-2-5(13)6(11)16/h5,12H,1-4H2,(H2,11,16)
InChIKeySVQOUHCFODKFHT-UHFFFAOYSA-N
XLogP0.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide (CID 114808402) is 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide?
The InChIKey is SVQOUHCFODKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2S2/c8-7(9,10)4-12-17(14,15)13-3-1-2-5(13)6(11)16/h5,12H,1-4H2,(H2,11,16).
What are the key properties of 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide?
1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide has a molecular weight of 291.32 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 114808402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).