1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea

C25H31N3O2S — CID 46800445

About 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea

1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea (PubChem CID 46800445) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
• PubChem CID: 46800445
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
• SMILES: COc1cccc(C(CNC(=S)NC2CCCCC2)c2c[nH]c3ccccc23)c1OC
• InChI: InChI=1S/C25H31N3O2S/c1-29-23-14-8-12-19(24(23)30-2)21(20-15-26-22-13-7-6-11-18(20)22)16-27-25(31)28-17-9-4-3-5-10-17/h6-8,11-15,17,21,26H,3-5,9-10,16H2,1-2H3,(H2,27,28,31)
• InChIKey: LZJRCDSWHMECRM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 58.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea?

The IUPAC name of 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea (CID 46800445) is 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea.

What is the SMILES notation for 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea?

The canonical SMILES for 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea is COc1cccc(C(CNC(=S)NC2CCCCC2)c2c[nH]c3ccccc23)c1OC.

What is the InChIKey of 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea?

The InChIKey is LZJRCDSWHMECRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-29-23-14-8-12-19(24(23)30-2)21(20-15-26-22-13-7-6-11-18(20)22)16-27-25(31)28-17-9-4-3-5-10-17/h6-8,11-15,17,21,26H,3-5,9-10,16H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea?

1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea has a molecular weight of 437.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 46800445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).