1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C29H37N5O4S — CID 74735793

About 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 74735793) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 74735793
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: COc1cc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccc(OC)c(OC)c3)nn2C)cc(OC)c1
• InChI: InChI=1S/C29H37N5O4S/c1-33-26(15-25(32-33)19-6-7-27(37-4)28(11-19)38-5)24-17-34-9-8-18(24)10-21(34)16-30-29(39)31-20-12-22(35-2)14-23(13-20)36-3/h6-7,11-15,18,21,24H,8-10,16-17H2,1-5H3,(H2,30,31,39)
• InChIKey: PYIPWKAJOCIXGV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 82.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 74735793) is 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COc1cc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccc(OC)c(OC)c3)nn2C)cc(OC)c1.

What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The InChIKey is PYIPWKAJOCIXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-33-26(15-25(32-33)19-6-7-27(37-4)28(11-19)38-5)24-17-34-9-8-18(24)10-21(34)16-30-29(39)31-20-12-22(35-2)14-23(13-20)36-3/h6-7,11-15,18,21,24H,8-10,16-17H2,1-5H3,(H2,30,31,39).

What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 551.71 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 74735793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).