3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea

C20H20FN3OS — CID 71781313

IUPAC3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCc1ccc(F)cc1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C20H20FN3OS/c21-18-7-5-16(6-8-18)14-23-20(25)24(11-9-19-4-2-12-26-19)15-17-3-1-10-22-13-17/h1-8,10,12-13H,9,11,14-15H2,(H,23,25)
InChIKeyMUHWUZAEYYYJGL-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.24
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea

3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea (PubChem CID 71781313) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea
PubChem CID71781313
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCc1ccc(F)cc1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C20H20FN3OS/c21-18-7-5-16(6-8-18)14-23-20(25)24(11-9-19-4-2-12-26-19)15-17-3-1-10-22-13-17/h1-8,10,12-13H,9,11,14-15H2,(H,23,25)
InChIKeyMUHWUZAEYYYJGL-UHFFFAOYSA-N
XLogP4.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea (CID 71781313) is 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea is O=C(NCc1ccc(F)cc1)N(CCc1cccs1)Cc1cccnc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is MUHWUZAEYYYJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c21-18-7-5-16(6-8-18)14-23-20(25)24(11-9-19-4-2-12-26-19)15-17-3-1-10-22-13-17/h1-8,10,12-13H,9,11,14-15H2,(H,23,25).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea?
3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 369.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 71781313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).