1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea

C31H36N4O5S — CID 42657911

About 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 42657911) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
• PubChem CID: 42657911
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
• SMILES: CCCn1c(SCCNC(=O)Nc2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C31H36N4O5S/c1-6-18-35-29(22-9-13-24(38-3)14-10-22)28(21-7-11-23(37-2)12-8-21)34-31(35)41-19-17-32-30(36)33-26-16-15-25(39-4)20-27(26)40-5/h7-16,20H,6,17-19H2,1-5H3,(H2,32,33,36)
• InChIKey: QDTIMEALAWOCDK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea (CID 42657911) is 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea is CCCn1c(SCCNC(=O)Nc2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.

What is the InChIKey of 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea?

The InChIKey is QDTIMEALAWOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-6-18-35-29(22-9-13-24(38-3)14-10-22)28(21-7-11-23(37-2)12-8-21)34-31(35)41-19-17-32-30(36)33-26-16-15-25(39-4)20-27(26)40-5/h7-16,20H,6,17-19H2,1-5H3,(H2,32,33,36).

What are the key properties of 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea?

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 576.72 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 42657911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).