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

C22H22BrN3OS — CID 41048706

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

(1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 41048706) has the molecular formula C22H22BrN3OS and a molecular weight of 456.41 g/mol. Its IUPAC name is (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 41048706
• Molecular Formula: C22H22BrN3OS
• Molecular Weight: 456.41 g/mol
• Exact Mass: 455.07
• IUPAC Name: (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: CCOc1ccc([C@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C22H22BrN3OS/c1-2-27-19-11-5-16(6-12-19)21-20-4-3-13-25(20)14-15-26(21)22(28)24-18-9-7-17(23)8-10-18/h3-13,21H,2,14-15H2,1H3,(H,24,28)/t21-/m0/s1
• InChIKey: TUGJCYBMVDPUFH-NRFANRHFSA-N
• XLogP: 5.45
• TPSA: 29.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	5.45
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 (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 41048706) is (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

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

The canonical SMILES for (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCOc1ccc([C@H]2c3cccn3CCN2C(=S)Nc2ccc(Br)cc2)cc1.

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

The InChIKey is TUGJCYBMVDPUFH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22BrN3OS/c1-2-27-19-11-5-16(6-12-19)21-20-4-3-13-25(20)14-15-26(21)22(28)24-18-9-7-17(23)8-10-18/h3-13,21H,2,14-15H2,1H3,(H,24,28)/t21-/m0/s1.

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

(1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 456.41 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 41048706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).