5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide

C19H16F3N3OS2 — CID 129246328

IUPAC5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
SMILESO=C1CSCC(NCc2ccncc2C(F)(F)F)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C19H16F3N3OS2/c20-19(21,22)14-9-23-7-6-12(14)8-24-15-10-28-11-16(26)17(15)18(27)25-13-4-2-1-3-5-13/h1-7,9,24H,8,10-11H2,(H,25,27)
InChIKeyVKVJAOFLYRRLCY-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.20
Rot. Bonds5

About 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide

5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide (PubChem CID 129246328) has the molecular formula C19H16F3N3OS2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide.

Molecular Properties

Compound Name5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
PubChem CID129246328
Molecular FormulaC19H16F3N3OS2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
SMILESO=C1CSCC(NCc2ccncc2C(F)(F)F)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C19H16F3N3OS2/c20-19(21,22)14-9-23-7-6-12(14)8-24-15-10-28-11-16(26)17(15)18(27)25-13-4-2-1-3-5-13/h1-7,9,24H,8,10-11H2,(H,25,27)
InChIKeyVKVJAOFLYRRLCY-UHFFFAOYSA-N
XLogP4.20
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide?
The IUPAC name of 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide (CID 129246328) is 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide.
What is the SMILES notation for 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide?
The canonical SMILES for 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide is O=C1CSCC(NCc2ccncc2C(F)(F)F)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide?
The InChIKey is VKVJAOFLYRRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS2/c20-19(21,22)14-9-23-7-6-12(14)8-24-15-10-28-11-16(26)17(15)18(27)25-13-4-2-1-3-5-13/h1-7,9,24H,8,10-11H2,(H,25,27).
What are the key properties of 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide?
5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide has a molecular weight of 423.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide is sourced from PubChem (CID 129246328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).