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

C20H16Cl3N3S — CID 41048671

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

(1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 41048671) has the molecular formula C20H16Cl3N3S and a molecular weight of 436.80 g/mol. Its IUPAC name is (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 41048671
• Molecular Formula: C20H16Cl3N3S
• Molecular Weight: 436.80 g/mol
• Exact Mass: 435.01
• IUPAC Name: (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: S=C(Nc1ccc(Cl)cc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H16Cl3N3S/c21-13-3-6-15(7-4-13)24-20(27)26-11-10-25-9-1-2-18(25)19(26)16-8-5-14(22)12-17(16)23/h1-9,12,19H,10-11H2,(H,24,27)/t19-/m1/s1
• InChIKey: FNOIYRLEHJLQCY-LJQANCHMSA-N
• XLogP: 6.25
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.80
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 41048671) is (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

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

The canonical SMILES for (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is FNOIYRLEHJLQCY-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16Cl3N3S/c21-13-3-6-15(7-4-13)24-20(27)26-11-10-25-9-1-2-18(25)19(26)16-8-5-14(22)12-17(16)23/h1-9,12,19H,10-11H2,(H,24,27)/t19-/m1/s1.

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

(1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 436.80 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 41048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).