1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea

C20H18FN3O2S — CID 1450063

IUPAC1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C20H18FN3O2S/c1-27-16-10-8-15(9-11-16)22-20(26)23-18-7-4-12-24(19(18)25)13-14-5-2-3-6-17(14)21/h2-12H,13H2,1H3,(H2,22,23,26)
InChIKeyXWSSGFSSPAAYHU-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.40
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea

1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 1450063) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID1450063
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C20H18FN3O2S/c1-27-16-10-8-15(9-11-16)22-20(26)23-18-7-4-12-24(19(18)25)13-14-5-2-3-6-17(14)21/h2-12H,13H2,1H3,(H2,22,23,26)
InChIKeyXWSSGFSSPAAYHU-UHFFFAOYSA-N
XLogP4.40
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea (CID 1450063) is 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)cc1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is XWSSGFSSPAAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-27-16-10-8-15(9-11-16)22-20(26)23-18-7-4-12-24(19(18)25)13-14-5-2-3-6-17(14)21/h2-12H,13H2,1H3,(H2,22,23,26).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea?
1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 383.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 1450063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).