N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C23H25N3S — CID 23877929

About N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 23877929) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 23877929
• Molecular Formula: C23H25N3S
• Molecular Weight: 375.54 g/mol
• Exact Mass: 375.18
• IUPAC Name: N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: Cc1ccc(C2c3cccn3CCN2C(=S)Nc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C23H25N3S/c1-16-7-10-19(11-8-16)22-21-5-4-12-25(21)13-14-26(22)23(27)24-20-15-17(2)6-9-18(20)3/h4-12,15,22H,13-14H2,1-3H3,(H,24,27)
• InChIKey: YRYRNFPJBSPCDJ-UHFFFAOYSA-N
• XLogP: 5.22
• 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	375.54
LogP ≤ 5	5.22
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 N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 23877929) is N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccc(C2c3cccn3CCN2C(=S)Nc2cc(C)ccc2C)cc1.

What is the InChIKey of N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The InChIKey is YRYRNFPJBSPCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c1-16-7-10-19(11-8-16)22-21-5-4-12-25(21)13-14-26(22)23(27)24-20-15-17(2)6-9-18(20)3/h4-12,15,22H,13-14H2,1-3H3,(H,24,27).

What are the key properties of N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 375.54 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 23877929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).