N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine

C20H19FN2S — CID 22369851

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine
SMILESFc1ccc(-c2cncc(CNCCSc3ccccc3)c2)cc1
InChIInChI=1S/C20H19FN2S/c21-19-8-6-17(7-9-19)18-12-16(14-23-15-18)13-22-10-11-24-20-4-2-1-3-5-20/h1-9,12,14-15,22H,10-11,13H2
InChIKeyXXCGVGJEBPVKBM-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.77
Rot. Bonds7

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine (PubChem CID 22369851) has the molecular formula C20H19FN2S and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine
PubChem CID22369851
Molecular FormulaC20H19FN2S
Molecular Weight338.45 g/mol
Exact Mass338.13
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine
SMILESFc1ccc(-c2cncc(CNCCSc3ccccc3)c2)cc1
InChIInChI=1S/C20H19FN2S/c21-19-8-6-17(7-9-19)18-12-16(14-23-15-18)13-22-10-11-24-20-4-2-1-3-5-20/h1-9,12,14-15,22H,10-11,13H2
InChIKeyXXCGVGJEBPVKBM-UHFFFAOYSA-N
XLogP4.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine (CID 22369851) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine is Fc1ccc(-c2cncc(CNCCSc3ccccc3)c2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine?
The InChIKey is XXCGVGJEBPVKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2S/c21-19-8-6-17(7-9-19)18-12-16(14-23-15-18)13-22-10-11-24-20-4-2-1-3-5-20/h1-9,12,14-15,22H,10-11,13H2.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine has a molecular weight of 338.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 22369851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).