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

C27H26F2N4OS — CID 10345554

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

1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea (PubChem CID 10345554) has the molecular formula C27H26F2N4OS and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea
• PubChem CID: 10345554
• Molecular Formula: C27H26F2N4OS
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea
• SMILES: O=C(NCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F
• InChI: InChI=1S/C27H26F2N4OS/c28-21-14-15-23(22(29)18-21)31-26(34)30-16-8-3-9-17-35-27-32-24(19-10-4-1-5-11-19)25(33-27)20-12-6-2-7-13-20/h1-2,4-7,10-15,18H,3,8-9,16-17H2,(H,32,33)(H2,30,31,34)
• InChIKey: NBXPABCRKXOEDO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea (CID 10345554) is 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea.

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

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea is O=C(NCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F.

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

The InChIKey is NBXPABCRKXOEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4OS/c28-21-14-15-23(22(29)18-21)31-26(34)30-16-8-3-9-17-35-27-32-24(19-10-4-1-5-11-19)25(33-27)20-12-6-2-7-13-20/h1-2,4-7,10-15,18H,3,8-9,16-17H2,(H,32,33)(H2,30,31,34).

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

1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea has a molecular weight of 492.60 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea is sourced from PubChem (CID 10345554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).