1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C22H22FN3O2S — CID 56554634

IUPAC1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCN(CCOc1ccc(F)cc1)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C22H22FN3O2S/c1-26(13-14-28-20-10-8-18(23)9-11-20)22(27)25-19-6-4-5-17(15-19)16-29-21-7-2-3-12-24-21/h2-12,15H,13-14,16H2,1H3,(H,25,27)
InChIKeyUUZPDQOYIDMEEO-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.06
Rot. Bonds8

About 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554634) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56554634
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCN(CCOc1ccc(F)cc1)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C22H22FN3O2S/c1-26(13-14-28-20-10-8-18(23)9-11-20)22(27)25-19-6-4-5-17(15-19)16-29-21-7-2-3-12-24-21/h2-12,15H,13-14,16H2,1H3,(H,25,27)
InChIKeyUUZPDQOYIDMEEO-UHFFFAOYSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[methyl-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]amino]acetamide
CID 56554759
1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56566322
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554405
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 55698026
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554852
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47091088
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839901
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554634) is 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is CN(CCOc1ccc(F)cc1)C(=O)Nc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is UUZPDQOYIDMEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-26(13-14-28-20-10-8-18(23)9-11-20)22(27)25-19-6-4-5-17(15-19)16-29-21-7-2-3-12-24-21/h2-12,15H,13-14,16H2,1H3,(H,25,27).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 411.50 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).