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

C24H24FN3O2S — CID 3406117

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

3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 3406117) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
• PubChem CID: 3406117
• Molecular Formula: C24H24FN3O2S
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.16
• IUPAC Name: 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
• SMILES: COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)Nc3cccc(F)c3)c2c1
• InChI: InChI=1S/C24H24FN3O2S/c1-16-21(22-14-19(29-2)8-9-23(22)26-16)10-11-28(15-20-7-4-12-30-20)24(31)27-18-6-3-5-17(25)13-18/h3-9,12-14,26H,10-11,15H2,1-2H3,(H,27,31)
• InChIKey: FFKWUTSCZWXGCE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 53.43 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	437.54
LogP ≤ 5	5.66
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 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?

The IUPAC name of 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea (CID 3406117) is 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea.

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

The canonical SMILES for 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3ccco3)C(=S)Nc3cccc(F)c3)c2c1.

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

The InChIKey is FFKWUTSCZWXGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-16-21(22-14-19(29-2)8-9-23(22)26-16)10-11-28(15-20-7-4-12-30-20)24(31)27-18-6-3-5-17(25)13-18/h3-9,12-14,26H,10-11,15H2,1-2H3,(H,27,31).

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

3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 437.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 3406117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).