1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide

C8H14F3N3O2S2 — CID 114808414

IUPAC1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(S(=O)(=O)NCC(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O2S2/c9-8(10,11)5-13-18(15,16)14-3-1-2-6(4-14)7(12)17/h6,13H,1-5H2,(H2,12,17)
InChIKeyYIFDBYBPLAZXKB-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.38
Rot. Bonds4

About 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide

1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide (PubChem CID 114808414) has the molecular formula C8H14F3N3O2S2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide
PubChem CID114808414
Molecular FormulaC8H14F3N3O2S2
Molecular Weight305.35 g/mol
Exact Mass305.05
IUPAC Name1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(S(=O)(=O)NCC(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O2S2/c9-8(10,11)5-13-18(15,16)14-3-1-2-6(4-14)7(12)17/h6,13H,1-5H2,(H2,12,17)
InChIKeyYIFDBYBPLAZXKB-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.38
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)piperidine-3-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide (CID 114808414) is 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide is NC(=S)C1CCCN(S(=O)(=O)NCC(F)(F)F)C1.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide?
The InChIKey is YIFDBYBPLAZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2S2/c9-8(10,11)5-13-18(15,16)14-3-1-2-6(4-14)7(12)17/h6,13H,1-5H2,(H2,12,17).
What are the key properties of 1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide?
1-(2,2,2-trifluoroethylsulfamoyl)piperidine-3-carbothioamide has a molecular weight of 305.35 g/mol, XLogP of 0.38, 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)piperidine-3-carbothioamide is sourced from PubChem (CID 114808414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).