3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea

C27H32N2O3S — CID 4282784

About 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea

3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea (PubChem CID 4282784) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
• PubChem CID: 4282784
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=S)Nc2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C27H32N2O3S/c1-19(2)22-10-6-20(7-11-22)17-29(18-21-8-12-23(30-3)13-9-21)27(33)28-25-15-14-24(31-4)16-26(25)32-5/h6-16,19H,17-18H2,1-5H3,(H,28,33)
• InChIKey: FDFWBIDYKPPGIV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	6.24
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 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea (CID 4282784) is 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea.

What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=S)Nc2ccc(OC)cc2OC)cc1.

What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?

The InChIKey is FDFWBIDYKPPGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-19(2)22-10-6-20(7-11-22)17-29(18-21-8-12-23(30-3)13-9-21)27(33)28-25-15-14-24(31-4)16-26(25)32-5/h6-16,19H,17-18H2,1-5H3,(H,28,33).

What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?

3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea has a molecular weight of 464.63 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea is sourced from PubChem (CID 4282784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).