S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

C15H20F3N3O3S — CID 74020368

IUPACS-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SC1CCNCC1=Cc1cc(C)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3OS.C2HF3O2/c1-9-6-12(16(3)15-9)7-11-8-14-5-4-13(11)18-10(2)17;3-2(4,5)1(6)7/h6-7,13-14H,4-5,8H2,1-3H3;(H,6,7)
InChIKeyLQUGCZCPCRAYEG-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.39
Rot. Bonds2

About S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 74020368) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID74020368
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC NameS-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SC1CCNCC1=Cc1cc(C)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3OS.C2HF3O2/c1-9-6-12(16(3)15-9)7-11-8-14-5-4-13(11)18-10(2)17;3-2(4,5)1(6)7/h6-7,13-14H,4-5,8H2,1-3H3;(H,6,7)
InChIKeyLQUGCZCPCRAYEG-UHFFFAOYSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid (CID 74020368) is S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SC1CCNCC1=Cc1cc(C)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is LQUGCZCPCRAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C2HF3O2/c1-9-6-12(16(3)15-9)7-11-8-14-5-4-13(11)18-10(2)17;3-2(4,5)1(6)7/h6-7,13-14H,4-5,8H2,1-3H3;(H,6,7).
What are the key properties of S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74020368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).