3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea

C26H28N4S — CID 2157758

About 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea

3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2157758) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
• PubChem CID: 2157758
• Molecular Formula: C26H28N4S
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.20
• IUPAC Name: 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
• SMILES: Cc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c(C)c1
• InChI: InChI=1S/C26H28N4S/c1-18-8-9-24(19(2)16-18)29-26(31)30(17-21-10-13-27-14-11-21)15-12-22-20(3)28-25-7-5-4-6-23(22)25/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31)
• InChIKey: LYJWAXMEJMFSNI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?

The IUPAC name of 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea (CID 2157758) is 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?

The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccncc2)c(C)c1.

What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?

The InChIKey is LYJWAXMEJMFSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S/c1-18-8-9-24(19(2)16-18)29-26(31)30(17-21-10-13-27-14-11-21)15-12-22-20(3)28-25-7-5-4-6-23(22)25/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31).

What are the key properties of 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea?

3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 428.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2157758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).