1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea

C29H33N3O4S — CID 17340919

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea

1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea (PubChem CID 17340919) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
• PubChem CID: 17340919
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
• SMILES: CCOc1ccc(NC(=S)N(CCc2c[nH]c3ccc(OC)cc23)Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H33N3O4S/c1-5-36-23-9-7-22(8-10-23)31-29(37)32(19-20-6-13-27(34-3)28(16-20)35-4)15-14-21-18-30-26-12-11-24(33-2)17-25(21)26/h6-13,16-18,30H,5,14-15,19H2,1-4H3,(H,31,37)
• InChIKey: OTSDYHISDAVRNS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 67.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea (CID 17340919) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea is CCOc1ccc(NC(=S)N(CCc2c[nH]c3ccc(OC)cc23)Cc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?

The InChIKey is OTSDYHISDAVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-5-36-23-9-7-22(8-10-23)31-29(37)32(19-20-6-13-27(34-3)28(16-20)35-4)15-14-21-18-30-26-12-11-24(33-2)17-25(21)26/h6-13,16-18,30H,5,14-15,19H2,1-4H3,(H,31,37).

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea?

1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 519.67 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 17340919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).