2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

C10H18F3N3S — CID 63342711

IUPAC2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3S/c1-9(2,8(14)17)16-5-3-15(4-6-16)7-10(11,12)13/h3-7H2,1-2H3,(H2,14,17)
InChIKeyUSEZXNGMCHERLY-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.23
Rot. Bonds3

About 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (PubChem CID 63342711) has the molecular formula C10H18F3N3S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
PubChem CID63342711
Molecular FormulaC10H18F3N3S
Molecular Weight269.34 g/mol
Exact Mass269.12
IUPAC Name2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3S/c1-9(2,8(14)17)16-5-3-15(4-6-16)7-10(11,12)13/h3-7H2,1-2H3,(H2,14,17)
InChIKeyUSEZXNGMCHERLY-UHFFFAOYSA-N
XLogP1.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.23
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-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (CID 63342711) is 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is CC(C)(C(N)=S)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The InChIKey is USEZXNGMCHERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3S/c1-9(2,8(14)17)16-5-3-15(4-6-16)7-10(11,12)13/h3-7H2,1-2H3,(H2,14,17).
What are the key properties of 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide has a molecular weight of 269.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).