(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H35N5S — CID 100531371

About (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100531371) has the molecular formula C31H35N5S and a molecular weight of 509.72 g/mol. Its IUPAC name is (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100531371
• Molecular Formula: C31H35N5S
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.26
• IUPAC Name: (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)c2C)c1
• InChI: InChI=1S/C31H35N5S/c1-21-17-22(2)19-26(18-21)36-23(3)20-27(24(36)4)30-29(28-13-8-9-14-33-28)34-31(37)35(30)16-10-15-32-25-11-6-5-7-12-25/h5-9,11-14,17-20,29-30,32H,10,15-16H2,1-4H3,(H,34,37)/t29-,30+/m1/s1
• InChIKey: PUYQDFXIXYNBLN-IHLOFXLRSA-N
• XLogP: 6.58
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100531371) is (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)c2C)c1.

What is the InChIKey of (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is PUYQDFXIXYNBLN-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H35N5S/c1-21-17-22(2)19-26(18-21)36-23(3)20-27(24(36)4)30-29(28-13-8-9-14-33-28)34-31(37)35(30)16-10-15-32-25-11-6-5-7-12-25/h5-9,11-14,17-20,29-30,32H,10,15-16H2,1-4H3,(H,34,37)/t29-,30+/m1/s1.

What are the key properties of (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 509.72 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100531371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).