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

C12H22F3N3OS — CID 63342095

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3OS/c1-2-10(11(16)20)18-5-3-17(4-6-18)7-8-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,20)
InChIKeyYEENLLRPEAWKGY-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.25
Rot. Bonds7

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

2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide (PubChem CID 63342095) has the molecular formula C12H22F3N3OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide
PubChem CID63342095
Molecular FormulaC12H22F3N3OS
Molecular Weight313.39 g/mol
Exact Mass313.14
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3OS/c1-2-10(11(16)20)18-5-3-17(4-6-18)7-8-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,20)
InChIKeyYEENLLRPEAWKGY-UHFFFAOYSA-N
XLogP1.25
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.25
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]butanethioamide?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide (CID 63342095) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide is CCC(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]butanethioamide?
The InChIKey is YEENLLRPEAWKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3OS/c1-2-10(11(16)20)18-5-3-17(4-6-18)7-8-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,20).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide?
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide has a molecular weight of 313.39 g/mol, XLogP of 1.25, 7 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]butanethioamide is sourced from PubChem (CID 63342095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).