[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate

C25H45N3O6S — CID 166562559

About [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate

[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate (PubChem CID 166562559) has the molecular formula C25H45N3O6S and a molecular weight of 515.72 g/mol. Its IUPAC name is [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate
• PubChem CID: 166562559
• Molecular Formula: C25H45N3O6S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.30
• IUPAC Name: [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate
• SMILES: CC(C)C#CCNC(=O)CCOCCOCCOC(C)(CCOCCOCCNC(C)C)SC#N
• InChI: InChI=1S/C25H45N3O6S/c1-22(2)7-6-10-28-24(29)8-12-30-15-18-33-19-20-34-25(5,35-21-26)9-13-31-16-17-32-14-11-27-23(3)4/h22-23,27H,8-20H2,1-5H3,(H,28,29)
• InChIKey: NZBKQFFXPJRZSP-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate?

The IUPAC name of [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate (CID 166562559) is [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate.

What is the SMILES notation for [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate?

The canonical SMILES for [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate is CC(C)C#CCNC(=O)CCOCCOCCOC(C)(CCOCCOCCNC(C)C)SC#N.

What is the InChIKey of [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate?

The InChIKey is NZBKQFFXPJRZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O6S/c1-22(2)7-6-10-28-24(29)8-12-30-15-18-33-19-20-34-25(5,35-21-26)9-13-31-16-17-32-14-11-27-23(3)4/h22-23,27H,8-20H2,1-5H3,(H,28,29).

What are the key properties of [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate?

[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate has a molecular weight of 515.72 g/mol, XLogP of 2.55, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate is sourced from PubChem (CID 166562559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).