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

C12H20F3N3S — CID 65496184

IUPAC2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C12H20F3N3S/c13-12(14,15)9-18-5-3-17(4-6-18)8-11(1-2-11)7-10(16)19/h1-9H2,(H2,16,19)
InChIKeyJGLCTCUMCJGQBT-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.62
Rot. Bonds5

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

2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide (PubChem CID 65496184) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide
PubChem CID65496184
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C12H20F3N3S/c13-12(14,15)9-18-5-3-17(4-6-18)8-11(1-2-11)7-10(16)19/h1-9H2,(H2,16,19)
InChIKeyJGLCTCUMCJGQBT-UHFFFAOYSA-N
XLogP1.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65497234
2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498092
2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 65497226
2-[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65495548
1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclohexan-1-amine
CID 62968799
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
CID 80588907
2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 65498094
2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 66085469
2-[1-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
CID 102743971
2-[1-[(2,6-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
CID 65498498
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894
2-[1-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498306

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide (CID 65496184) is 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(CN2CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide?
The InChIKey is JGLCTCUMCJGQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c13-12(14,15)9-18-5-3-17(4-6-18)8-11(1-2-11)7-10(16)19/h1-9H2,(H2,16,19).
What are the key properties of 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide?
2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide has a molecular weight of 295.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65496184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).