2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide

C9H16F3N3O2S2 — CID 114808447

IUPAC2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
SMILESNC(=S)CN(C1CCCC1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S2/c10-9(11,12)6-14-19(16,17)15(5-8(13)18)7-3-1-2-4-7/h7,14H,1-6H2,(H2,13,18)
InChIKeyMACJAXJACUXHEY-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.91
Rot. Bonds6

About 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide

2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide (PubChem CID 114808447) has the molecular formula C9H16F3N3O2S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
PubChem CID114808447
Molecular FormulaC9H16F3N3O2S2
Molecular Weight319.37 g/mol
Exact Mass319.06
IUPAC Name2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
SMILESNC(=S)CN(C1CCCC1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S2/c10-9(11,12)6-14-19(16,17)15(5-8(13)18)7-3-1-2-4-7/h7,14H,1-6H2,(H2,13,18)
InChIKeyMACJAXJACUXHEY-UHFFFAOYSA-N
XLogP0.91
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.91
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 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide?
The IUPAC name of 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide (CID 114808447) is 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide.
What is the SMILES notation for 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide?
The canonical SMILES for 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide is NC(=S)CN(C1CCCC1)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide?
The InChIKey is MACJAXJACUXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S2/c10-9(11,12)6-14-19(16,17)15(5-8(13)18)7-3-1-2-4-7/h7,14H,1-6H2,(H2,13,18).
What are the key properties of 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide?
2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide has a molecular weight of 319.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide is sourced from PubChem (CID 114808447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).