2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide

C11H20F3N3OS — CID 63341478

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3OS/c1-9(10(15)19)17-4-2-16(3-5-17)6-7-18-8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,19)
InChIKeyBRUBNPAEYTWKRR-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.86
Rot. Bonds6

About 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide

2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide (PubChem CID 63341478) has the molecular formula C11H20F3N3OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide
PubChem CID63341478
Molecular FormulaC11H20F3N3OS
Molecular Weight299.36 g/mol
Exact Mass299.13
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3OS/c1-9(10(15)19)17-4-2-16(3-5-17)6-7-18-8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,19)
InChIKeyBRUBNPAEYTWKRR-UHFFFAOYSA-N
XLogP0.86
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide (CID 63341478) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide?
The InChIKey is BRUBNPAEYTWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3OS/c1-9(10(15)19)17-4-2-16(3-5-17)6-7-18-8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,19).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide?
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide has a molecular weight of 299.36 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63341478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).