1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea

C33H45FN2O2S — CID 42703028

About 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 42703028) has the molecular formula C33H45FN2O2S and a molecular weight of 552.80 g/mol. Its IUPAC name is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea
• PubChem CID: 42703028
• Molecular Formula: C33H45FN2O2S
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.32
• IUPAC Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea
• SMILES: CCC(C)(C)c1ccc(OCCCCN(Cc2sccc2C)C(=O)Nc2ccccc2F)c(C(C)(C)CC)c1
• InChI: InChI=1S/C33H45FN2O2S/c1-8-32(4,5)25-16-17-29(26(22-25)33(6,7)9-2)38-20-13-12-19-36(23-30-24(3)18-21-39-30)31(37)35-28-15-11-10-14-27(28)34/h10-11,14-18,21-22H,8-9,12-13,19-20,23H2,1-7H3,(H,35,37)
• InChIKey: AABFYCFFLPCWST-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
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-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea?

The IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea (CID 42703028) is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea.

What is the SMILES notation for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea?

The canonical SMILES for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea is CCC(C)(C)c1ccc(OCCCCN(Cc2sccc2C)C(=O)Nc2ccccc2F)c(C(C)(C)CC)c1.

What is the InChIKey of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea?

The InChIKey is AABFYCFFLPCWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O2S/c1-8-32(4,5)25-16-17-29(26(22-25)33(6,7)9-2)38-20-13-12-19-36(23-30-24(3)18-21-39-30)31(37)35-28-15-11-10-14-27(28)34/h10-11,14-18,21-22H,8-9,12-13,19-20,23H2,1-7H3,(H,35,37).

What are the key properties of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea?

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 552.80 g/mol, XLogP of 9.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 42703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).