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

C10H16F3N3OS — CID 103368496

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC(=O)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3OS/c1-7(17)16-4-2-15(3-5-16)6-8(9(14)18)10(11,12)13/h8H,2-6H2,1H3,(H2,14,18)
InChIKeyJOXUNZPQIAQNQT-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.62
Rot. Bonds3

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

2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368496) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368496
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC(=O)N1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3OS/c1-7(17)16-4-2-15(3-5-16)6-8(9(14)18)10(11,12)13/h8H,2-6H2,1H3,(H2,14,18)
InChIKeyJOXUNZPQIAQNQT-UHFFFAOYSA-N
XLogP0.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-acetylpiperazin-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

3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
CID 103495762
3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
CID 103368482
2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368831
1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368489
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
3-(4-acetylpiperazin-1-yl)-2-iodopropanethial
CID 54512022
2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368685
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368761
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368799
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368496) is 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CC(=O)N1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is JOXUNZPQIAQNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-7(17)16-4-2-15(3-5-16)6-8(9(14)18)10(11,12)13/h8H,2-6H2,1H3,(H2,14,18).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 283.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).