1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide

C12H18F3N3OS — CID 80588997

IUPAC1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CCC1
InChIInChI=1S/C12H18F3N3OS/c13-12(14,15)8-17-4-6-18(7-5-17)10(19)11(9(16)20)2-1-3-11/h1-8H2,(H2,16,20)
InChIKeySDTRHCADAAKVSN-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.15
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide

1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide (PubChem CID 80588997) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
PubChem CID80588997
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CCC1
InChIInChI=1S/C12H18F3N3OS/c13-12(14,15)8-17-4-6-18(7-5-17)10(19)11(9(16)20)2-1-3-11/h1-8H2,(H2,16,20)
InChIKeySDTRHCADAAKVSN-UHFFFAOYSA-N
XLogP1.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.15
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 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The IUPAC name of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide (CID 80588997) is 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide is NC(=S)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CCC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The InChIKey is SDTRHCADAAKVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c13-12(14,15)8-17-4-6-18(7-5-17)10(19)11(9(16)20)2-1-3-11/h1-8H2,(H2,16,20).
What are the key properties of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide has a molecular weight of 309.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide is sourced from PubChem (CID 80588997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).