[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea

C20H23FN2O4S — CID 19010620

IUPAC[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea
SMILESCOC1(c2cc(F)cc(Sc3ccc(CONC(N)=O)cc3)c2)CCOCC1
InChIInChI=1S/C20H23FN2O4S/c1-25-20(6-8-26-9-7-20)15-10-16(21)12-18(11-15)28-17-4-2-14(3-5-17)13-27-23-19(22)24/h2-5,10-12H,6-9,13H2,1H3,(H3,22,23,24)
InChIKeyBGUSWYIXPDJTEX-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.73
Rot. Bonds7

About [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea

[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea (PubChem CID 19010620) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea.

Molecular Properties

Compound Name[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea
PubChem CID19010620
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea
SMILESCOC1(c2cc(F)cc(Sc3ccc(CONC(N)=O)cc3)c2)CCOCC1
InChIInChI=1S/C20H23FN2O4S/c1-25-20(6-8-26-9-7-20)15-10-16(21)12-18(11-15)28-17-4-2-14(3-5-17)13-27-23-19(22)24/h2-5,10-12H,6-9,13H2,1H3,(H3,22,23,24)
InChIKeyBGUSWYIXPDJTEX-UHFFFAOYSA-N
XLogP3.73
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea?
The IUPAC name of [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea (CID 19010620) is [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea.
What is the SMILES notation for [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea?
The canonical SMILES for [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea is COC1(c2cc(F)cc(Sc3ccc(CONC(N)=O)cc3)c2)CCOCC1.
What is the InChIKey of [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea?
The InChIKey is BGUSWYIXPDJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-25-20(6-8-26-9-7-20)15-10-16(21)12-18(11-15)28-17-4-2-14(3-5-17)13-27-23-19(22)24/h2-5,10-12H,6-9,13H2,1H3,(H3,22,23,24).
What are the key properties of [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea?
[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea has a molecular weight of 406.48 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea is sourced from PubChem (CID 19010620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).