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

C29H31FN4O3S — CID 3375678

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

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea (PubChem CID 3375678) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
• PubChem CID: 3375678
• Molecular Formula: C29H31FN4O3S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
• SMILES: CCCn1c(SCCNC(=O)Nc2ccccc2F)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C29H31FN4O3S/c1-4-18-34-27(21-11-15-23(37-3)16-12-21)26(20-9-13-22(36-2)14-10-20)33-29(34)38-19-17-31-28(35)32-25-8-6-5-7-24(25)30/h5-16H,4,17-19H2,1-3H3,(H2,31,32,35)
• InChIKey: QMXGUVBFNPIRNA-UHFFFAOYSA-N
• XLogP: 6.70
• 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	534.66
LogP ≤ 5	6.70
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-(2-fluorophenyl)urea?

The IUPAC name of 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea (CID 3375678) is 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea.

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

The canonical SMILES for 1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea is CCCn1c(SCCNC(=O)Nc2ccccc2F)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-fluorophenyl)urea?

The InChIKey is QMXGUVBFNPIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-4-18-34-27(21-11-15-23(37-3)16-12-21)26(20-9-13-22(36-2)14-10-20)33-29(34)38-19-17-31-28(35)32-25-8-6-5-7-24(25)30/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-(2-fluorophenyl)urea?

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea has a molecular weight of 534.66 g/mol, XLogP of 6.70, 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-(2-fluorophenyl)urea is sourced from PubChem (CID 3375678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).