3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea

C23H27ClN4O2S — CID 4198896

About 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea

3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 4198896) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
• PubChem CID: 4198896
• Molecular Formula: C23H27ClN4O2S
• Molecular Weight: 459.02 g/mol
• Exact Mass: 458.15
• IUPAC Name: 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
• SMILES: COc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cccc(Cl)c2C)c(OC)c1
• InChI: InChI=1S/C23H27ClN4O2S/c1-17-20(24)6-4-7-21(17)26-23(31)28(12-5-11-27-13-10-25-16-27)15-18-8-9-19(29-2)14-22(18)30-3/h4,6-10,13-14,16H,5,11-12,15H2,1-3H3,(H,26,31)
• InChIKey: VFZZLCHRMBNNBT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.02
LogP ≤ 5	5.15
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-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea (CID 4198896) is 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea.

What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea is COc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cccc(Cl)c2C)c(OC)c1.

What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

The InChIKey is VFZZLCHRMBNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-17-20(24)6-4-7-21(17)26-23(31)28(12-5-11-27-13-10-25-16-27)15-18-8-9-19(29-2)14-22(18)30-3/h4,6-10,13-14,16H,5,11-12,15H2,1-3H3,(H,26,31).

What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 459.02 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 4198896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).