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

C29H31BrN4O3S — CID 4001851

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

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea (PubChem CID 4001851) has the molecular formula C29H31BrN4O3S and a molecular weight of 595.56 g/mol. Its IUPAC name is 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea
• PubChem CID: 4001851
• Molecular Formula: C29H31BrN4O3S
• Molecular Weight: 595.56 g/mol
• Exact Mass: 594.13
• IUPAC Name: 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea
• SMILES: CCCn1c(SCCNC(=O)Nc2ccc(Br)cc2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C29H31BrN4O3S/c1-4-18-34-27(21-7-15-25(37-3)16-8-21)26(20-5-13-24(36-2)14-6-20)33-29(34)38-19-17-31-28(35)32-23-11-9-22(30)10-12-23/h5-16H,4,17-19H2,1-3H3,(H2,31,32,35)
• InChIKey: PQFVXAGMRSMUND-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-bromophenyl)urea?

The IUPAC name of 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea (CID 4001851) is 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea.

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

The canonical SMILES for 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea is CCCn1c(SCCNC(=O)Nc2ccc(Br)cc2)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-(4-bromophenyl)urea?

The InChIKey is PQFVXAGMRSMUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3S/c1-4-18-34-27(21-7-15-25(37-3)16-8-21)26(20-5-13-24(36-2)14-6-20)33-29(34)38-19-17-31-28(35)32-23-11-9-22(30)10-12-23/h5-16H,4,17-19H2,1-3H3,(H2,31,32,35).

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

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea has a molecular weight of 595.56 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-bromophenyl)urea is sourced from PubChem (CID 4001851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).