1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C21H19Cl2N3OS — CID 23792672

About 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 23792672) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 23792672
• Molecular Formula: C21H19Cl2N3OS
• Molecular Weight: 432.38 g/mol
• Exact Mass: 431.06
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: COc1ccccc1NC(=S)N1CCn2cccc2C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H19Cl2N3OS/c1-27-19-7-3-2-5-17(19)24-21(28)26-12-11-25-10-4-6-18(25)20(26)15-9-8-14(22)13-16(15)23/h2-10,13,20H,11-12H2,1H3,(H,24,28)
• InChIKey: HAOOFLRLVIXBJX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 29.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	5.61
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 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 23792672) is 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

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

The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccccc1NC(=S)N1CCn2cccc2C1c1ccc(Cl)cc1Cl.

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

The InChIKey is HAOOFLRLVIXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-27-19-7-3-2-5-17(19)24-21(28)26-12-11-25-10-4-6-18(25)20(26)15-9-8-14(22)13-16(15)23/h2-10,13,20H,11-12H2,1H3,(H,24,28).

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

1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 432.38 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 23792672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).