1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C26H33N3O2S — CID 6624451

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 6624451) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
• PubChem CID: 6624451
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
• SMILES: Cc1cc(C)cc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1
• InChI: InChI=1S/C26H33N3O2S/c1-19-15-20(2)17-23(16-19)27-26(32)29(10-6-9-28-11-13-30-14-12-28)21(3)25-18-22-7-4-5-8-24(22)31-25/h4-5,7-8,15-18,21H,6,9-14H2,1-3H3,(H,27,32)
• InChIKey: MYUXQAPDGTYBOY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 40.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 6624451) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)cc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1.

What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The InChIKey is MYUXQAPDGTYBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-19-15-20(2)17-23(16-19)27-26(32)29(10-6-9-28-11-13-30-14-12-28)21(3)25-18-22-7-4-5-8-24(22)31-25/h4-5,7-8,15-18,21H,6,9-14H2,1-3H3,(H,27,32).

What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 451.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 6624451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).