2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C12H22F3N3S — CID 103368690

IUPAC2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCC(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c1-3-9(2)18-6-4-17(5-7-18)8-10(11(16)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,19)
InChIKeyYXXVUMCZMBCQOW-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.87
Rot. Bonds5

About 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368690) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368690
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCC(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c1-3-9(2)18-6-4-17(5-7-18)8-10(11(16)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,19)
InChIKeyYXXVUMCZMBCQOW-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368690) is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CCC(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is YXXVUMCZMBCQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c1-3-9(2)18-6-4-17(5-7-18)8-10(11(16)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 297.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).