2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide

C13H22F3N3OS — CID 62966518

IUPAC2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
SMILESCCC(CC)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C13H22F3N3OS/c1-3-12(4-2,10(17)21)11(20)19-7-5-18(6-8-19)9-13(14,15)16/h3-9H2,1-2H3,(H2,17,21)
InChIKeyIKIRVVGSZRZTJV-UHFFFAOYSA-N
MW325.40 g/mol
LogP1.79
Rot. Bonds5

About 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide

2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide (PubChem CID 62966518) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
PubChem CID62966518
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
SMILESCCC(CC)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C13H22F3N3OS/c1-3-12(4-2,10(17)21)11(20)19-7-5-18(6-8-19)9-13(14,15)16/h3-9H2,1-2H3,(H2,17,21)
InChIKeyIKIRVVGSZRZTJV-UHFFFAOYSA-N
XLogP1.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.79
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-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
The IUPAC name of 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide (CID 62966518) is 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide.
What is the SMILES notation for 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
The canonical SMILES for 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide is CCC(CC)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
The InChIKey is IKIRVVGSZRZTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-3-12(4-2,10(17)21)11(20)19-7-5-18(6-8-19)9-13(14,15)16/h3-9H2,1-2H3,(H2,17,21).
What are the key properties of 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide has a molecular weight of 325.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide is sourced from PubChem (CID 62966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).