3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea

C27H35N3O3S — CID 92696776

About 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 92696776) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
• PubChem CID: 92696776
• Molecular Formula: C27H35N3O3S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.24
• IUPAC Name: 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
• SMILES: CCc1ccccc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1
• InChI: InChI=1S/C27H35N3O3S/c1-4-21-9-5-6-11-23(21)28-27(34)30(14-8-13-29-15-17-32-18-16-29)20(2)25-19-22-10-7-12-24(31-3)26(22)33-25/h5-7,9-12,19-20H,4,8,13-18H2,1-3H3,(H,28,34)/t20-/m0/s1
• InChIKey: SEDDMGUQDQWHBW-FQEVSTJZSA-N
• XLogP: 5.49
• TPSA: 50.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?

The IUPAC name of 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 92696776) is 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea.

What is the SMILES notation for 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?

The canonical SMILES for 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCc1ccccc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1.

What is the InChIKey of 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?

The InChIKey is SEDDMGUQDQWHBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-4-21-9-5-6-11-23(21)28-27(34)30(14-8-13-29-15-17-32-18-16-29)20(2)25-19-22-10-7-12-24(31-3)26(22)33-25/h5-7,9-12,19-20H,4,8,13-18H2,1-3H3,(H,28,34)/t20-/m0/s1.

What are the key properties of 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?

3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 481.66 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 92696776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).