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

C40H46N4OS — CID 10100542

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

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea (PubChem CID 10100542) has the molecular formula C40H46N4OS and a molecular weight of 630.90 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea
• PubChem CID: 10100542
• Molecular Formula: C40H46N4OS
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.34
• IUPAC Name: 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea
• SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H46N4OS/c1-2-3-4-5-16-29-44(40(45)41-36-27-25-33(26-28-36)32-19-10-6-11-20-32)30-17-9-18-31-46-39-42-37(34-21-12-7-13-22-34)38(43-39)35-23-14-8-15-24-35/h6-8,10-15,19-28H,2-5,9,16-18,29-31H2,1H3,(H,41,45)(H,42,43)
• InChIKey: GULNXCGIOOZKLR-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	11.18
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-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea?

The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea (CID 10100542) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea.

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

The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(-c2ccccc2)cc1.

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

The InChIKey is GULNXCGIOOZKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4OS/c1-2-3-4-5-16-29-44(40(45)41-36-27-25-33(26-28-36)32-19-10-6-11-20-32)30-17-9-18-31-46-39-42-37(34-21-12-7-13-22-34)38(43-39)35-23-14-8-15-24-35/h6-8,10-15,19-28H,2-5,9,16-18,29-31H2,1H3,(H,41,45)(H,42,43).

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

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea has a molecular weight of 630.90 g/mol, XLogP of 11.18, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea is sourced from PubChem (CID 10100542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).