(4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C22H31N5OS — CID 125079731

About (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125079731) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125079731
• Molecular Formula: C22H31N5OS
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.22
• IUPAC Name: (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1
• InChI: InChI=1S/C22H31N5OS/c1-25(2)12-7-14-27-21(20(24-22(27)29)18-9-3-4-11-23-18)19-10-5-13-26(19)16-17-8-6-15-28-17/h3-5,9-11,13,17,20-21H,6-8,12,14-16H2,1-2H3,(H,24,29)/t17-,20-,21-/m1/s1
• InChIKey: ODKNYGKHWPGPSE-DUXKGJEZSA-N
• XLogP: 2.99
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125079731) is (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1.

What is the InChIKey of (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ODKNYGKHWPGPSE-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-25(2)12-7-14-27-21(20(24-22(27)29)18-9-3-4-11-23-18)19-10-5-13-26(19)16-17-8-6-15-28-17/h3-5,9-11,13,17,20-21H,6-8,12,14-16H2,1-2H3,(H,24,29)/t17-,20-,21-/m1/s1.

What are the key properties of (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 413.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125079731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).