N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C26H31N3OS — CID 23848305

About N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 23848305) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 23848305
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: CCOc1ccc(C2c3cccn3CCN2C(=S)Nc2c(CC)cccc2CC)cc1
• InChI: InChI=1S/C26H31N3OS/c1-4-19-9-7-10-20(5-2)24(19)27-26(31)29-18-17-28-16-8-11-23(28)25(29)21-12-14-22(15-13-21)30-6-3/h7-16,25H,4-6,17-18H2,1-3H3,(H,27,31)
• InChIKey: DHFROJNFKSRLPF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 29.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 23848305) is N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The canonical SMILES for N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCOc1ccc(C2c3cccn3CCN2C(=S)Nc2c(CC)cccc2CC)cc1.

What is the InChIKey of N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The InChIKey is DHFROJNFKSRLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-4-19-9-7-10-20(5-2)24(19)27-26(31)29-18-17-28-16-8-11-23(28)25(29)21-12-14-22(15-13-21)30-6-3/h7-16,25H,4-6,17-18H2,1-3H3,(H,27,31).

What are the key properties of N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 433.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 23848305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).