1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione

C24H43N5O3S3 — CID 142135868

About 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione

1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione (PubChem CID 142135868) has the molecular formula C24H43N5O3S3 and a molecular weight of 545.84 g/mol. Its IUPAC name is 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione
• PubChem CID: 142135868
• Molecular Formula: C24H43N5O3S3
• Molecular Weight: 545.84 g/mol
• Exact Mass: 545.25
• IUPAC Name: 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione
• SMILES: CCN1CC(=S)N(C(C)(C)CCOCCCOCCC(C)(C)N2C(=S)N(CC)CO/C2=N\C)C1=S
• InChI: InChI=1S/C24H43N5O3S3/c1-8-26-17-19(33)28(21(26)34)23(3,4)11-15-30-13-10-14-31-16-12-24(5,6)29-20(25-7)32-18-27(9-2)22(29)35/h8-18H2,1-7H3/b25-20-
• InChIKey: BWILQPCMNWJFQY-QQTULTPQSA-N
• XLogP: 3.88
• TPSA: 53.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.84
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione?

The IUPAC name of 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione (CID 142135868) is 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione.

What is the SMILES notation for 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione?

The canonical SMILES for 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione is CCN1CC(=S)N(C(C)(C)CCOCCCOCCC(C)(C)N2C(=S)N(CC)CO/C2=N\C)C1=S.

What is the InChIKey of 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione?

The InChIKey is BWILQPCMNWJFQY-QQTULTPQSA-N. The full InChI is InChI=1S/C24H43N5O3S3/c1-8-26-17-19(33)28(21(26)34)23(3,4)11-15-30-13-10-14-31-16-12-24(5,6)29-20(25-7)32-18-27(9-2)22(29)35/h8-18H2,1-7H3/b25-20-.

What are the key properties of 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione?

1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione has a molecular weight of 545.84 g/mol, XLogP of 3.88, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[3-[3-(5-ethyl-2-methylimino-4-sulfanylidene-1,3,5-oxadiazinan-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]imidazolidine-2,4-dithione is sourced from PubChem (CID 142135868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).