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

C12H20F3N3OS — CID 114292258

IUPAC2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
SMILESCCC(C)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C12H20F3N3OS/c1-3-11(2,9(16)20)10(19)18-6-4-17(5-7-18)8-12(13,14)15/h3-8H2,1-2H3,(H2,16,20)
InChIKeyPRDYZDWODFEZCG-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.40
Rot. Bonds4

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

2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide (PubChem CID 114292258) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
PubChem CID114292258
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC Name2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
SMILESCCC(C)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C12H20F3N3OS/c1-3-11(2,9(16)20)10(19)18-6-4-17(5-7-18)8-12(13,14)15/h3-8H2,1-2H3,(H2,16,20)
InChIKeyPRDYZDWODFEZCG-UHFFFAOYSA-N
XLogP1.40
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.40
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)piperazine-1-carbonyl]butanethioamide?
The IUPAC name of 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide (CID 114292258) is 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
The canonical SMILES for 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide is CCC(C)(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
The InChIKey is PRDYZDWODFEZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-3-11(2,9(16)20)10(19)18-6-4-17(5-7-18)8-12(13,14)15/h3-8H2,1-2H3,(H2,16,20).
What are the key properties of 2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide?
2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide has a molecular weight of 311.37 g/mol, XLogP of 1.40, 4 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)piperazine-1-carbonyl]butanethioamide is sourced from PubChem (CID 114292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).