1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea

C36H44F2N4OS — CID 10258315

About 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea

1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 10258315) has the molecular formula C36H44F2N4OS and a molecular weight of 618.84 g/mol. Its IUPAC name is 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

• Compound Name: 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
• PubChem CID: 10258315
• Molecular Formula: C36H44F2N4OS
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.32
• IUPAC Name: 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
• SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C36H44F2N4OS/c1-4-5-6-7-9-22-42(36(43)39-32-21-20-30(37)25-31(32)38)23-10-8-11-24-44-35-40-33(28-16-12-26(2)13-17-28)34(41-35)29-18-14-27(3)15-19-29/h12-21,25H,4-11,22-24H2,1-3H3,(H,39,43)(H,40,41)
• InChIKey: HGFOLFUORYRFGO-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	2
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-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?

The IUPAC name of 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (CID 10258315) is 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.

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

The canonical SMILES for 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(CCCCCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F.

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

The InChIKey is HGFOLFUORYRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4OS/c1-4-5-6-7-9-22-42(36(43)39-32-21-20-30(37)25-31(32)38)23-10-8-11-24-44-35-40-33(28-16-12-26(2)13-17-28)34(41-35)29-18-14-27(3)15-19-29/h12-21,25H,4-11,22-24H2,1-3H3,(H,39,43)(H,40,41).

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

1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 618.84 g/mol, XLogP of 10.41, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is sourced from PubChem (CID 10258315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).