1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C22H21Cl2N3O2S — CID 4228715

About 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4228715) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 4228715
• Molecular Formula: C22H21Cl2N3O2S
• Molecular Weight: 462.40 g/mol
• Exact Mass: 461.07
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
• SMILES: COc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C22H21Cl2N3O2S/c1-28-18-7-8-20(21(11-18)29-2)26-22(30)27(13-15-4-3-9-25-12-15)14-16-5-6-17(23)10-19(16)24/h3-12H,13-14H2,1-2H3,(H,26,30)
• InChIKey: WAFJBKLQGSKXIE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	5.80
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-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4228715) is 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is WAFJBKLQGSKXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-28-18-7-8-20(21(11-18)29-2)26-22(30)27(13-15-4-3-9-25-12-15)14-16-5-6-17(23)10-19(16)24/h3-12H,13-14H2,1-2H3,(H,26,30).

What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 462.40 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4228715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).