2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide

C13H17F3N4S — CID 66328060

IUPAC2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C13H17F3N4S/c1-9(12(17)21)19-4-6-20(7-5-19)11-8-10(2-3-18-11)13(14,15)16/h2-3,8-9H,4-7H2,1H3,(H2,17,21)
InChIKeyXHAFGUBKQREQKK-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.90
Rot. Bonds3

About 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide

2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide (PubChem CID 66328060) has the molecular formula C13H17F3N4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide
PubChem CID66328060
Molecular FormulaC13H17F3N4S
Molecular Weight318.37 g/mol
Exact Mass318.11
IUPAC Name2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C13H17F3N4S/c1-9(12(17)21)19-4-6-20(7-5-19)11-8-10(2-3-18-11)13(14,15)16/h2-3,8-9H,4-7H2,1H3,(H2,17,21)
InChIKeyXHAFGUBKQREQKK-UHFFFAOYSA-N
XLogP1.90
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide
CID 63342411
2-oxo-N-propan-2-yl-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 133358979
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
1-(2-methoxyethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133369766
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboximidamide
CID 66329242
2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide
CID 63342365
4-(4-chlorophenyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 172892955
2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 80669144
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide (CID 66328060) is 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide?
The InChIKey is XHAFGUBKQREQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S/c1-9(12(17)21)19-4-6-20(7-5-19)11-8-10(2-3-18-11)13(14,15)16/h2-3,8-9H,4-7H2,1H3,(H2,17,21).
What are the key properties of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide?
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide has a molecular weight of 318.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 66328060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).