1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea

C19H19FN2O4S — CID 74419443

IUPAC1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C2COC(O2)C(Sc2ccccc2)C1O
InChIInChI=1S/C19H19FN2O4S/c20-11-6-8-12(9-7-11)21-19(24)22-15-14-10-25-18(26-14)17(16(15)23)27-13-4-2-1-3-5-13/h1-9,14-18,23H,10H2,(H2,21,22,24)
InChIKeyXQNOWBUIWIQRDT-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.59
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea

1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea (PubChem CID 74419443) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
PubChem CID74419443
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C2COC(O2)C(Sc2ccccc2)C1O
InChIInChI=1S/C19H19FN2O4S/c20-11-6-8-12(9-7-11)21-19(24)22-15-14-10-25-18(26-14)17(16(15)23)27-13-4-2-1-3-5-13/h1-9,14-18,23H,10H2,(H2,21,22,24)
InChIKeyXQNOWBUIWIQRDT-UHFFFAOYSA-N
XLogP2.59
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea (CID 74419443) is 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea is O=C(Nc1ccc(F)cc1)NC1C2COC(O2)C(Sc2ccccc2)C1O.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
The InChIKey is XQNOWBUIWIQRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-11-6-8-12(9-7-11)21-19(24)22-15-14-10-25-18(26-14)17(16(15)23)27-13-4-2-1-3-5-13/h1-9,14-18,23H,10H2,(H2,21,22,24).
What are the key properties of 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea has a molecular weight of 390.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea is sourced from PubChem (CID 74419443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).