2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

C9H16F3N3S — CID 62966648

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3S/c1-7(8(13)16)15-4-2-14(3-5-15)6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,16)
InChIKeyBPWVZCCQLVENCY-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.84
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (PubChem CID 62966648) has the molecular formula C9H16F3N3S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
PubChem CID62966648
Molecular FormulaC9H16F3N3S
Molecular Weight255.31 g/mol
Exact Mass255.10
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3S/c1-7(8(13)16)15-4-2-14(3-5-15)6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,16)
InChIKeyBPWVZCCQLVENCY-UHFFFAOYSA-N
XLogP0.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (CID 62966648) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The InChIKey is BPWVZCCQLVENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3S/c1-7(8(13)16)15-4-2-14(3-5-15)6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,16).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide has a molecular weight of 255.31 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 62966648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).