[[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea

C20H21F3N4OS — CID 76572170

IUPAC[[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCCCC2)cc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F3N4OS/c21-15-5-4-13(8-16(15)22)12-28-19-10-18(27-6-2-1-3-7-27)17(23)9-14(19)11-25-26-20(24)29/h4-5,8-11H,1-3,6-7,12H2,(H3,24,26,29)
InChIKeyRAACBWPHZOEAAQ-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.84
Rot. Bonds6

About [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea

[[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea (PubChem CID 76572170) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea
PubChem CID76572170
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name[[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCCCC2)cc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F3N4OS/c21-15-5-4-13(8-16(15)22)12-28-19-10-18(27-6-2-1-3-7-27)17(23)9-14(19)11-25-26-20(24)29/h4-5,8-11H,1-3,6-7,12H2,(H3,24,26,29)
InChIKeyRAACBWPHZOEAAQ-UHFFFAOYSA-N
XLogP3.84
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.84
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 [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea (CID 76572170) is [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCCCC2)cc1OCc1ccc(F)c(F)c1.
What is the InChIKey of [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
The InChIKey is RAACBWPHZOEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-15-5-4-13(8-16(15)22)12-28-19-10-18(27-6-2-1-3-7-27)17(23)9-14(19)11-25-26-20(24)29/h4-5,8-11H,1-3,6-7,12H2,(H3,24,26,29).
What are the key properties of [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea?
[[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea has a molecular weight of 422.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(3,4-difluorophenyl)methoxy]-5-fluoro-4-piperidin-1-ylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).