(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione

C14H14ClF3N2S — CID 118858274

IUPAC(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione
SMILESFC(F)(F)C(=S)/C=C1\CCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H14ClF3N2S/c15-13-5-4-10(8-19-13)9-20-6-2-1-3-11(20)7-12(21)14(16,17)18/h4-5,7-8H,1-3,6,9H2/b11-7+
InChIKeyABUADHBZIYBLNE-YRNVUSSQSA-N
MW334.79 g/mol
LogP4.54
Rot. Bonds3

About (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione

(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione (PubChem CID 118858274) has the molecular formula C14H14ClF3N2S and a molecular weight of 334.79 g/mol. Its IUPAC name is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione.

Molecular Properties

Compound Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione
PubChem CID118858274
Molecular FormulaC14H14ClF3N2S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione
SMILESFC(F)(F)C(=S)/C=C1\CCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H14ClF3N2S/c15-13-5-4-10(8-19-13)9-20-6-2-1-3-11(20)7-12(21)14(16,17)18/h4-5,7-8H,1-3,6,9H2/b11-7+
InChIKeyABUADHBZIYBLNE-YRNVUSSQSA-N
XLogP4.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione?
The IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione (CID 118858274) is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione.
What is the SMILES notation for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione?
The canonical SMILES for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione is FC(F)(F)C(=S)/C=C1\CCCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione?
The InChIKey is ABUADHBZIYBLNE-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14ClF3N2S/c15-13-5-4-10(8-19-13)9-20-6-2-1-3-11(20)7-12(21)14(16,17)18/h4-5,7-8H,1-3,6,9H2/b11-7+.
What are the key properties of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione?
(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione has a molecular weight of 334.79 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-2-ylidene]-1,1,1-trifluoropropane-2-thione is sourced from PubChem (CID 118858274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).