O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate

C29H40FN3O2S — CID 10029443

About O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate

O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate (PubChem CID 10029443) has the molecular formula C29H40FN3O2S and a molecular weight of 513.72 g/mol. Its IUPAC name is O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate.

Molecular Properties

• Compound Name: O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate
• PubChem CID: 10029443
• Molecular Formula: C29H40FN3O2S
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.28
• IUPAC Name: O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate
• SMILES: CNC(=S)OC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F
• InChI: InChI=1S/C29H40FN3O2S/c1-31-29(36)35-28(22-10-4-3-5-11-22)24(23-12-6-7-13-25(23)30)16-17-32-18-20-33(21-19-32)26-14-8-9-15-27(26)34-2/h6-9,12-15,22,24,28H,3-5,10-11,16-21H2,1-2H3,(H,31,36)
• InChIKey: XAYIUSLHPVKSJR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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 O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate?

The IUPAC name of O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate (CID 10029443) is O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate.

What is the SMILES notation for O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate?

The canonical SMILES for O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate is CNC(=S)OC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F.

What is the InChIKey of O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate?

The InChIKey is XAYIUSLHPVKSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O2S/c1-31-29(36)35-28(22-10-4-3-5-11-22)24(23-12-6-7-13-25(23)30)16-17-32-18-20-33(21-19-32)26-14-8-9-15-27(26)34-2/h6-9,12-15,22,24,28H,3-5,10-11,16-21H2,1-2H3,(H,31,36).

What are the key properties of O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate?

O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate has a molecular weight of 513.72 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate is sourced from PubChem (CID 10029443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).