5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide

C21H20FN3OS — CID 118613437

IUPAC5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
SMILESO=C1CC2(CC2)CC(NCc2ccncc2F)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C21H20FN3OS/c22-16-13-23-9-6-14(16)12-24-17-10-21(7-8-21)11-18(26)19(17)20(27)25-15-4-2-1-3-5-15/h1-6,9,13,24H,7-8,10-12H2,(H,25,27)
InChIKeyFKJDBWHTJIXTOJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.15
Rot. Bonds5

About 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide

5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide (PubChem CID 118613437) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide.

Molecular Properties

Compound Name5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
PubChem CID118613437
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
SMILESO=C1CC2(CC2)CC(NCc2ccncc2F)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C21H20FN3OS/c22-16-13-23-9-6-14(16)12-24-17-10-21(7-8-21)11-18(26)19(17)20(27)25-15-4-2-1-3-5-15/h1-6,9,13,24H,7-8,10-12H2,(H,25,27)
InChIKeyFKJDBWHTJIXTOJ-UHFFFAOYSA-N
XLogP4.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide?
The IUPAC name of 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide (CID 118613437) is 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide.
What is the SMILES notation for 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide?
The canonical SMILES for 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide is O=C1CC2(CC2)CC(NCc2ccncc2F)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide?
The InChIKey is FKJDBWHTJIXTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-16-13-23-9-6-14(16)12-24-17-10-21(7-8-21)11-18(26)19(17)20(27)25-15-4-2-1-3-5-15/h1-6,9,13,24H,7-8,10-12H2,(H,25,27).
What are the key properties of 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide?
5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide has a molecular weight of 381.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide is sourced from PubChem (CID 118613437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).