1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C15H17F2N3OS — CID 95981180

IUPAC1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCC[C@H](NC(=O)NCc1scnc1C)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3OS/c1-3-13(11-5-4-10(16)6-12(11)17)20-15(21)18-7-14-9(2)19-8-22-14/h4-6,8,13H,3,7H2,1-2H3,(H2,18,20,21)/t13-/m0/s1
InChIKeyOQSNGSBOFJWUKI-ZDUSSCGKSA-N
MW325.38 g/mol
LogP3.68
Rot. Bonds5

About 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 95981180) has the molecular formula C15H17F2N3OS and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID95981180
Molecular FormulaC15H17F2N3OS
Molecular Weight325.38 g/mol
Exact Mass325.11
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCC[C@H](NC(=O)NCc1scnc1C)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3OS/c1-3-13(11-5-4-10(16)6-12(11)17)20-15(21)18-7-14-9(2)19-8-22-14/h4-6,8,13H,3,7H2,1-2H3,(H2,18,20,21)/t13-/m0/s1
InChIKeyOQSNGSBOFJWUKI-ZDUSSCGKSA-N
XLogP3.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 95981180) is 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is CC[C@H](NC(=O)NCc1scnc1C)c1ccc(F)cc1F.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is OQSNGSBOFJWUKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F2N3OS/c1-3-13(11-5-4-10(16)6-12(11)17)20-15(21)18-7-14-9(2)19-8-22-14/h4-6,8,13H,3,7H2,1-2H3,(H2,18,20,21)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 325.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 95981180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).