5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C19H28N4OS2 — CID 24563571

About 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 24563571) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
• PubChem CID: 24563571
• Molecular Formula: C19H28N4OS2
• Molecular Weight: 392.59 g/mol
• Exact Mass: 392.17
• IUPAC Name: 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
• SMILES: CCOc1ccc(C2CCCN2Cn2nc(NC(C)(C)C)sc2=S)cc1
• InChI: InChI=1S/C19H28N4OS2/c1-5-24-15-10-8-14(9-11-15)16-7-6-12-22(16)13-23-18(25)26-17(21-23)20-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,21)
• InChIKey: LHNGYRJHAZEVIA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

The IUPAC name of 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 24563571) is 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

What is the SMILES notation for 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

The canonical SMILES for 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is CCOc1ccc(C2CCCN2Cn2nc(NC(C)(C)C)sc2=S)cc1.

What is the InChIKey of 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

The InChIKey is LHNGYRJHAZEVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-5-24-15-10-8-14(9-11-15)16-7-6-12-22(16)13-23-18(25)26-17(21-23)20-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,21).

What are the key properties of 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 392.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 24563571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).