1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea

C23H17F2N3OS — CID 10364874

IUPAC1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea
SMILESCSc1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H17F2N3OS/c1-30-16-8-10-19-17(12-16)22(14-5-3-2-4-6-14)21(13-26-19)28-23(29)27-20-9-7-15(24)11-18(20)25/h2-13H,1H3,(H2,27,28,29)
InChIKeyJHBYRZSUHHPOCR-UHFFFAOYSA-N
MW421.47 g/mol
LogP6.55
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea

1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea (PubChem CID 10364874) has the molecular formula C23H17F2N3OS and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea
PubChem CID10364874
Molecular FormulaC23H17F2N3OS
Molecular Weight421.47 g/mol
Exact Mass421.11
IUPAC Name1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea
SMILESCSc1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H17F2N3OS/c1-30-16-8-10-19-17(12-16)22(14-5-3-2-4-6-14)21(13-26-19)28-23(29)27-20-9-7-15(24)11-18(20)25/h2-13H,1H3,(H2,27,28,29)
InChIKeyJHBYRZSUHHPOCR-UHFFFAOYSA-N
XLogP6.55
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea (CID 10364874) is 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea is CSc1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3)c2c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea?
The InChIKey is JHBYRZSUHHPOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3OS/c1-30-16-8-10-19-17(12-16)22(14-5-3-2-4-6-14)21(13-26-19)28-23(29)27-20-9-7-15(24)11-18(20)25/h2-13H,1H3,(H2,27,28,29).
What are the key properties of 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea?
1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea has a molecular weight of 421.47 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(6-methylsulfanyl-4-phenylquinolin-3-yl)urea is sourced from PubChem (CID 10364874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).