3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea

C27H26F2N4OS — CID 19021739

About 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea

3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea (PubChem CID 19021739) has the molecular formula C27H26F2N4OS and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea
• PubChem CID: 19021739
• Molecular Formula: C27H26F2N4OS
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea
• SMILES: CCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C27H26F2N4OS/c1-2-15-33(27(34)30-23-14-13-21(28)18-22(23)29)16-17-35-26-31-24(19-9-5-3-6-10-19)25(32-26)20-11-7-4-8-12-20/h3-14,18H,2,15-17H2,1H3,(H,30,34)(H,31,32)
• InChIKey: JAHYGJXILXXWMM-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea (CID 19021739) is 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea is CCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea?

The InChIKey is JAHYGJXILXXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4OS/c1-2-15-33(27(34)30-23-14-13-21(28)18-22(23)29)16-17-35-26-31-24(19-9-5-3-6-10-19)25(32-26)20-11-7-4-8-12-20/h3-14,18H,2,15-17H2,1H3,(H,30,34)(H,31,32).

What are the key properties of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea?

3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea has a molecular weight of 492.60 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-propylurea is sourced from PubChem (CID 19021739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).