1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C21H19F2N3O2S — CID 56554669

IUPAC1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1F)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C21H19F2N3O2S/c22-15-7-8-17(18(23)11-15)19(27)12-25-21(28)26-16-5-3-4-14(10-16)13-29-20-6-1-2-9-24-20/h1-11,19,27H,12-13H2,(H2,25,26,28)
InChIKeyKRVJKQUYXASXPV-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.51
Rot. Bonds7

About 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554669) has the molecular formula C21H19F2N3O2S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56554669
Molecular FormulaC21H19F2N3O2S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1F)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C21H19F2N3O2S/c22-15-7-8-17(18(23)11-15)19(27)12-25-21(28)26-16-5-3-4-14(10-16)13-29-20-6-1-2-9-24-20/h1-11,19,27H,12-13H2,(H2,25,26,28)
InChIKeyKRVJKQUYXASXPV-UHFFFAOYSA-N
XLogP4.51
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(3-ethylphenyl)urea
CID 51944769
1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-phenylurea
CID 51729222
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42959013
1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554852
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111475152
1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024696
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554634
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554405
2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 56554792

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554669) is 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is O=C(NCC(O)c1ccc(F)cc1F)Nc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is KRVJKQUYXASXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S/c22-15-7-8-17(18(23)11-15)19(27)12-25-21(28)26-16-5-3-4-14(10-16)13-29-20-6-1-2-9-24-20/h1-11,19,27H,12-13H2,(H2,25,26,28).
What are the key properties of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 415.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).