1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea

C24H25N3O2S — CID 4612091

About 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea

1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea (PubChem CID 4612091) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
• PubChem CID: 4612091
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
• SMILES: COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)Nc3ccccc3)c2c1
• InChI: InChI=1S/C24H25N3O2S/c1-17-21(22-15-19(28-2)10-11-23(22)25-17)12-13-27(16-20-9-6-14-29-20)24(30)26-18-7-4-3-5-8-18/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,30)
• InChIKey: SSJBWCPOHNJLQW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 53.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	5.52
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-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea?

The IUPAC name of 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea (CID 4612091) is 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea is COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)Nc3ccccc3)c2c1.

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

The InChIKey is SSJBWCPOHNJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-21(22-15-19(28-2)10-11-23(22)25-17)12-13-27(16-20-9-6-14-29-20)24(30)26-18-7-4-3-5-8-18/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,30).

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

1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea has a molecular weight of 419.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 4612091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).