3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide

C11H20F3N3S — CID 103368550

IUPAC3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide
SMILESCC(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3S/c1-8(2)17-5-3-16(4-6-17)7-9(10(15)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H2,15,18)
InChIKeyXLRXPKXGMOAGCJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP1.48
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide (PubChem CID 103368550) has the molecular formula C11H20F3N3S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide
PubChem CID103368550
Molecular FormulaC11H20F3N3S
Molecular Weight283.36 g/mol
Exact Mass283.13
IUPAC Name3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide
SMILESCC(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3S/c1-8(2)17-5-3-16(4-6-17)7-9(10(15)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H2,15,18)
InChIKeyXLRXPKXGMOAGCJ-UHFFFAOYSA-N
XLogP1.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 51.48
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-[4-(2,2-Difluoroethyl)piperazin-1-yl]pentanethioamide
CID 55203144
2-Methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanethioamide
CID 61604431
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
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
CID 62969107
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pentanethioamide
CID 62969108
2-[4-(2,2-Difluoroethyl)piperazin-1-yl]propanethioamide
CID 63341662
2-[4-(2,2-Difluoroethyl)piperazin-1-yl]butanethioamide
CID 63341929
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pentanethioamide
CID 63341979
2-Methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
CID 63342711

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide (CID 103368550) is 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide is CC(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide?
The InChIKey is XLRXPKXGMOAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3S/c1-8(2)17-5-3-16(4-6-17)7-9(10(15)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide has a molecular weight of 283.36 g/mol, XLogP of 1.48, 4 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-propan-2-ylpiperazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).