2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C12H22F3N3S — CID 103368593

IUPAC2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC(C)(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c1-11(2,3)18-6-4-17(5-7-18)8-9(10(16)19)12(13,14)15/h9H,4-8H2,1-3H3,(H2,16,19)
InChIKeyHRIAUFMSYAWOIV-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.87
Rot. Bonds3

About 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368593) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368593
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC(C)(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c1-11(2,3)18-6-4-17(5-7-18)8-9(10(16)19)12(13,14)15/h9H,4-8H2,1-3H3,(H2,16,19)
InChIKeyHRIAUFMSYAWOIV-UHFFFAOYSA-N
XLogP1.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-Methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
CID 63342711
2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342755
2-Methyl-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propanethioamide
CID 64552509
2-[4-(3,3,3-Trifluoropropyl)piperazin-1-yl]ethanethioamide
CID 64555230

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368593) is 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CC(C)(C)N1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is HRIAUFMSYAWOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c1-11(2,3)18-6-4-17(5-7-18)8-9(10(16)19)12(13,14)15/h9H,4-8H2,1-3H3,(H2,16,19).
What are the key properties of 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 297.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).