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

C25H32N4OS — CID 4549138

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

3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4549138) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
• PubChem CID: 4549138
• Molecular Formula: C25H32N4OS
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.23
• IUPAC Name: 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
• SMILES: COc1ccc2[nH]c(C)c(CCN(Cc3ccccn3)C(=S)NC3CCCCC3)c2c1
• InChI: InChI=1S/C25H32N4OS/c1-18-22(23-16-21(30-2)11-12-24(23)27-18)13-15-29(17-20-10-6-7-14-26-20)25(31)28-19-8-4-3-5-9-19/h6-7,10-12,14,16,19,27H,3-5,8-9,13,15,17H2,1-2H3,(H,28,31)
• InChIKey: SHGFQIVSHOWFJT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 53.18 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	436.63
LogP ≤ 5	5.13
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-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?

The IUPAC name of 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (CID 4549138) is 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.

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

The canonical SMILES for 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3ccccn3)C(=S)NC3CCCCC3)c2c1.

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

The InChIKey is SHGFQIVSHOWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-18-22(23-16-21(30-2)11-12-24(23)27-18)13-15-29(17-20-10-6-7-14-26-20)25(31)28-19-8-4-3-5-9-19/h6-7,10-12,14,16,19,27H,3-5,8-9,13,15,17H2,1-2H3,(H,28,31).

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

3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 436.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4549138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).