3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea

C18H22FN3OS — CID 71972562

IUPAC3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
SMILESCSCc1cc(F)ccc1CNC(=O)N(C)C(C)c1cccnc1
InChIInChI=1S/C18H22FN3OS/c1-13(14-5-4-8-20-10-14)22(2)18(23)21-11-15-6-7-17(19)9-16(15)12-24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyTTYTUEDTYWMECC-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.99
Rot. Bonds6

About 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea

3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea (PubChem CID 71972562) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
PubChem CID71972562
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
SMILESCSCc1cc(F)ccc1CNC(=O)N(C)C(C)c1cccnc1
InChIInChI=1S/C18H22FN3OS/c1-13(14-5-4-8-20-10-14)22(2)18(23)21-11-15-6-7-17(19)9-16(15)12-24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyTTYTUEDTYWMECC-UHFFFAOYSA-N
XLogP3.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea (CID 71972562) is 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea is CSCc1cc(F)ccc1CNC(=O)N(C)C(C)c1cccnc1.
What is the InChIKey of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The InChIKey is TTYTUEDTYWMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-13(14-5-4-8-20-10-14)22(2)18(23)21-11-15-6-7-17(19)9-16(15)12-24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23).
What are the key properties of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea has a molecular weight of 347.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 71972562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).