4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline

C18H17FN2OS2 — CID 167244966

IUPAC4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline
SMILESFC1CN(Cc2ccc(NSc3ccsc3)c(-c3ccco3)c2)C1
InChIInChI=1S/C18H17FN2OS2/c19-14-10-21(11-14)9-13-3-4-17(20-24-15-5-7-23-12-15)16(8-13)18-2-1-6-22-18/h1-8,12,14,20H,9-11H2
InChIKeyMLPMMEZJKKBBND-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.28
Rot. Bonds6

About 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline

4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline (PubChem CID 167244966) has the molecular formula C18H17FN2OS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline.

Molecular Properties

Compound Name4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline
PubChem CID167244966
Molecular FormulaC18H17FN2OS2
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline
SMILESFC1CN(Cc2ccc(NSc3ccsc3)c(-c3ccco3)c2)C1
InChIInChI=1S/C18H17FN2OS2/c19-14-10-21(11-14)9-13-3-4-17(20-24-15-5-7-23-12-15)16(8-13)18-2-1-6-22-18/h1-8,12,14,20H,9-11H2
InChIKeyMLPMMEZJKKBBND-UHFFFAOYSA-N
XLogP5.28
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline?
The IUPAC name of 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline (CID 167244966) is 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline.
What is the SMILES notation for 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline?
The canonical SMILES for 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline is FC1CN(Cc2ccc(NSc3ccsc3)c(-c3ccco3)c2)C1.
What is the InChIKey of 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline?
The InChIKey is MLPMMEZJKKBBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS2/c19-14-10-21(11-14)9-13-3-4-17(20-24-15-5-7-23-12-15)16(8-13)18-2-1-6-22-18/h1-8,12,14,20H,9-11H2.
What are the key properties of 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline?
4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline has a molecular weight of 360.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoroazetidin-1-yl)methyl]-2-(furan-2-yl)-N-thiophen-3-ylsulfanylaniline is sourced from PubChem (CID 167244966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).