1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

C19H19FN2O4S — CID 25314434

IUPAC1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
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)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyXQNOWBUIWIQRDT-UYTYNIKBSA-N
MW390.44 g/mol
LogP2.59
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25314434) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25314434
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
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)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyXQNOWBUIWIQRDT-UYTYNIKBSA-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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Related Compounds

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314424
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314942
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338211
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 25314413
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 25314420
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314430
1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314438
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 25314656
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314742
1-(3-Hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 74419441
1-(4-Fluorophenyl)-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74419443
1-[4-(Diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 74419511

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25314434) is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is XQNOWBUIWIQRDT-UYTYNIKBSA-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)/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-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-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 25314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).