1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C26H37N3OS — CID 4614137

About 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4614137) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
• PubChem CID: 4614137
• Molecular Formula: C26H37N3OS
• Molecular Weight: 439.67 g/mol
• Exact Mass: 439.27
• IUPAC Name: 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
• SMILES: Cc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2c(C)cccc2C(C)C)cc1
• InChI: InChI=1S/C26H37N3OS/c1-20(2)24-8-5-7-22(4)25(24)27-26(31)29(19-23-11-9-21(3)10-12-23)14-6-13-28-15-17-30-18-16-28/h5,7-12,20H,6,13-19H2,1-4H3,(H,27,31)
• InChIKey: IZTNPOXECLWQFM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4614137) is 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2c(C)cccc2C(C)C)cc1.

What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The InChIKey is IZTNPOXECLWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-20(2)24-8-5-7-22(4)25(24)27-26(31)29(19-23-11-9-21(3)10-12-23)14-6-13-28-15-17-30-18-16-28/h5,7-12,20H,6,13-19H2,1-4H3,(H,27,31).

What are the key properties of 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 439.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4614137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).