[[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea

C20H22F2N4OS — CID 76571955

IUPAC[[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCCCC2)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H22F2N4OS/c21-16-6-4-14(5-7-16)13-27-19-11-18(26-8-2-1-3-9-26)17(22)10-15(19)12-24-25-20(23)28/h4-7,10-12H,1-3,8-9,13H2,(H3,23,25,28)
InChIKeyFKMARMFKZRMKNK-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.70
Rot. Bonds6

About [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea

[[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea (PubChem CID 76571955) has the molecular formula C20H22F2N4OS and a molecular weight of 404.49 g/mol. Its IUPAC name is [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea
PubChem CID76571955
Molecular FormulaC20H22F2N4OS
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name[[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCCCC2)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H22F2N4OS/c21-16-6-4-14(5-7-16)13-27-19-11-18(26-8-2-1-3-9-26)17(22)10-15(19)12-24-25-20(23)28/h4-7,10-12H,1-3,8-9,13H2,(H3,23,25,28)
InChIKeyFKMARMFKZRMKNK-UHFFFAOYSA-N
XLogP3.70
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
The IUPAC name of [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea (CID 76571955) is [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCCCC2)cc1OCc1ccc(F)cc1.
What is the InChIKey of [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
The InChIKey is FKMARMFKZRMKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4OS/c21-16-6-4-14(5-7-16)13-27-19-11-18(26-8-2-1-3-9-26)17(22)10-15(19)12-24-25-20(23)28/h4-7,10-12H,1-3,8-9,13H2,(H3,23,25,28).
What are the key properties of [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
[[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea has a molecular weight of 404.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-fluoro-2-[(4-fluorophenyl)methoxy]-4-piperidin-1-ylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 76571955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).