3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide

C7H14F3N3O2S2 — CID 114808319

IUPAC3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S2/c1-2-5(3-6(11)16)13-17(14,15)12-4-7(8,9)10/h5,12-13H,2-4H2,1H3,(H2,11,16)
InChIKeyDUQHWTHRDKHWDH-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.43
Rot. Bonds7

About 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide

3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide (PubChem CID 114808319) has the molecular formula C7H14F3N3O2S2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide
PubChem CID114808319
Molecular FormulaC7H14F3N3O2S2
Molecular Weight293.34 g/mol
Exact Mass293.05
IUPAC Name3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S2/c1-2-5(3-6(11)16)13-17(14,15)12-4-7(8,9)10/h5,12-13H,2-4H2,1H3,(H2,11,16)
InChIKeyDUQHWTHRDKHWDH-UHFFFAOYSA-N
XLogP0.43
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
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 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide (CID 114808319) is 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide?
The InChIKey is DUQHWTHRDKHWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O2S2/c1-2-5(3-6(11)16)13-17(14,15)12-4-7(8,9)10/h5,12-13H,2-4H2,1H3,(H2,11,16).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide?
3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide has a molecular weight of 293.34 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoylamino)pentanethioamide is sourced from PubChem (CID 114808319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).