2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide

C13H24F3N3S — CID 65259745

IUPAC2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide
SMILESCC(C)(CCCN1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C13H24F3N3S/c1-12(2,11(17)20)4-3-5-18-6-8-19(9-7-18)10-13(14,15)16/h3-10H2,1-2H3,(H2,17,20)
InChIKeyYQWBJKCZUQLZHP-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.26
Rot. Bonds6

About 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide

2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide (PubChem CID 65259745) has the molecular formula C13H24F3N3S and a molecular weight of 311.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide
PubChem CID65259745
Molecular FormulaC13H24F3N3S
Molecular Weight311.42 g/mol
Exact Mass311.16
IUPAC Name2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide
SMILESCC(C)(CCCN1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C13H24F3N3S/c1-12(2,11(17)20)4-3-5-18-6-8-19(9-7-18)10-13(14,15)16/h3-10H2,1-2H3,(H2,17,20)
InChIKeyYQWBJKCZUQLZHP-UHFFFAOYSA-N
XLogP2.26
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
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 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide (CID 65259745) is 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide is CC(C)(CCCN1CCN(CC(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide?
The InChIKey is YQWBJKCZUQLZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3S/c1-12(2,11(17)20)4-3-5-18-6-8-19(9-7-18)10-13(14,15)16/h3-10H2,1-2H3,(H2,17,20).
What are the key properties of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide?
2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide has a molecular weight of 311.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 65259745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).