2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide

C9H16F3N3S — CID 64555230

IUPAC2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3S/c10-9(11,12)1-2-14-3-5-15(6-4-14)7-8(13)16/h1-7H2,(H2,13,16)
InChIKeyIIBSEHIWKDXWSK-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.84
Rot. Bonds4

About 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide

2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide (PubChem CID 64555230) has the molecular formula C9H16F3N3S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide
PubChem CID64555230
Molecular FormulaC9H16F3N3S
Molecular Weight255.31 g/mol
Exact Mass255.10
IUPAC Name2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3S/c10-9(11,12)1-2-14-3-5-15(6-4-14)7-8(13)16/h1-7H2,(H2,13,16)
InChIKeyIIBSEHIWKDXWSK-UHFFFAOYSA-N
XLogP0.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide (CID 64555230) is 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide?
The InChIKey is IIBSEHIWKDXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3S/c10-9(11,12)1-2-14-3-5-15(6-4-14)7-8(13)16/h1-7H2,(H2,13,16).
What are the key properties of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide?
2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide has a molecular weight of 255.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 64555230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).