3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide

C12H22F3N3S — CID 103368691

IUPAC3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide
SMILESCC(C)CN1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c1-9(2)7-17-3-5-18(6-4-17)8-10(11(16)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,19)
InChIKeySKGLXZODPYCUOJ-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.72
Rot. Bonds5

About 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide (PubChem CID 103368691) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide
PubChem CID103368691
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide
SMILESCC(C)CN1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c1-9(2)7-17-3-5-18(6-4-17)8-10(11(16)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,19)
InChIKeySKGLXZODPYCUOJ-UHFFFAOYSA-N
XLogP1.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.72
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-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-amine
CID 43252914
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanethioamide
CID 55142318
3-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 60921363
3-[2,2-Difluoroethyl(ethyl)amino]-2-methylpropanethioamide
CID 61574839
3-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanethioamide
CID 61574867
2-Methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanethioamide
CID 61604276
3-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]propanethioamide
CID 61664595
3-[2,2-Difluoroethyl(2-methylpropyl)amino]propanethioamide
CID 61664842
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanethioamide
CID 62966475
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanethioamide
CID 62966648
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanethioamide
CID 62966649
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanethioamide
CID 62968926

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide (CID 103368691) is 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide is CC(C)CN1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide?
The InChIKey is SKGLXZODPYCUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c1-9(2)7-17-3-5-18(6-4-17)8-10(11(16)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,19).
What are the key properties of 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide has a molecular weight of 297.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide is sourced from PubChem (CID 103368691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).