1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C25H27N3OS2 — CID 2158148

About 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2158148) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
• PubChem CID: 2158148
• Molecular Formula: C25H27N3OS2
• Molecular Weight: 449.65 g/mol
• Exact Mass: 449.16
• IUPAC Name: 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
• SMILES: COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3C)c2c1
• InChI: InChI=1S/C25H27N3OS2/c1-17-7-4-5-9-23(17)27-25(30)28(16-20-8-6-14-31-20)13-12-21-18(2)26-24-11-10-19(29-3)15-22(21)24/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,30)
• InChIKey: IYXULCBFXYZUQD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?

The IUPAC name of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 2158148) is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

What is the SMILES notation for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?

The canonical SMILES for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3C)c2c1.

What is the InChIKey of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?

The InChIKey is IYXULCBFXYZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS2/c1-17-7-4-5-9-23(17)27-25(30)28(16-20-8-6-14-31-20)13-12-21-18(2)26-24-11-10-19(29-3)15-22(21)24/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,30).

What are the key properties of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 449.65 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2158148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).