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

C21H19Cl2N3OS — CID 41048667

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

(1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 41048667) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 41048667
• Molecular Formula: C21H19Cl2N3OS
• Molecular Weight: 432.38 g/mol
• Exact Mass: 431.06
• IUPAC Name: (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: COc1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C21H19Cl2N3OS/c1-27-16-7-5-15(6-8-16)24-21(28)26-12-11-25-10-2-3-19(25)20(26)17-9-4-14(22)13-18(17)23/h2-10,13,20H,11-12H2,1H3,(H,24,28)/t20-/m0/s1
• InChIKey: WQAWZXGWEGXCDR-FQEVSTJZSA-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 (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 41048667) is (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

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

The canonical SMILES for (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is WQAWZXGWEGXCDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-27-16-7-5-15(6-8-16)24-21(28)26-12-11-25-10-2-3-19(25)20(26)17-9-4-14(22)13-18(17)23/h2-10,13,20H,11-12H2,1H3,(H,24,28)/t20-/m0/s1.

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

(1S)-1-(2,4-dichlorophenyl)-N-(4-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 (1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 41048667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).