1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea

C22H15F2N3OS — CID 122286135

IUPAC1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H15F2N3OS/c23-18-10-9-17(12-19(18)24)26-22(28)25-16-8-4-7-15(11-16)20-13-29-21(27-20)14-5-2-1-3-6-14/h1-13H,(H2,25,26,28)
InChIKeyDJJPCLWYZRDJLF-UHFFFAOYSA-N
MW407.45 g/mol
LogP6.40
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea

1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea (PubChem CID 122286135) has the molecular formula C22H15F2N3OS and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
PubChem CID122286135
Molecular FormulaC22H15F2N3OS
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H15F2N3OS/c23-18-10-9-17(12-19(18)24)26-22(28)25-16-8-4-7-15(11-16)20-13-29-21(27-20)14-5-2-1-3-6-14/h1-13H,(H2,25,26,28)
InChIKeyDJJPCLWYZRDJLF-UHFFFAOYSA-N
XLogP6.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea (CID 122286135) is 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea is O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea?
The InChIKey is DJJPCLWYZRDJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3OS/c23-18-10-9-17(12-19(18)24)26-22(28)25-16-8-4-7-15(11-16)20-13-29-21(27-20)14-5-2-1-3-6-14/h1-13H,(H2,25,26,28).
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea?
1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea has a molecular weight of 407.45 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea is sourced from PubChem (CID 122286135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).