1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one

C25H44N4O4S2 — CID 11785852

IUPAC1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(CC(C)(C)CCOCCCOCCC(C)(C)CN2C(=O)CN(CC)C2=S)C1=S
InChIInChI=1S/C25H44N4O4S2/c1-7-26-16-20(30)28(22(26)34)18-24(3,4)10-14-32-12-9-13-33-15-11-25(5,6)19-29-21(31)17-27(8-2)23(29)35/h7-19H2,1-6H3
InChIKeyPKJYEMAIWFGEBT-UHFFFAOYSA-N
MW528.79 g/mol
LogP3.14
Rot. Bonds16

About 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one

1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 11785852) has the molecular formula C25H44N4O4S2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID11785852
Molecular FormulaC25H44N4O4S2
Molecular Weight528.79 g/mol
Exact Mass528.28
IUPAC Name1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(CC(C)(C)CCOCCCOCCC(C)(C)CN2C(=O)CN(CC)C2=S)C1=S
InChIInChI=1S/C25H44N4O4S2/c1-7-26-16-20(30)28(22(26)34)18-24(3,4)10-14-32-12-9-13-33-15-11-25(5,6)19-29-21(31)17-27(8-2)23(29)35/h7-19H2,1-6H3
InChIKeyPKJYEMAIWFGEBT-UHFFFAOYSA-N
XLogP3.14
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one
CID 59659685
1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione
CID 22737193
3-[5-[2-(3,3-dimethylbutoxy)ethoxy]-3,3-dimethylpentyl]-1-ethylimidazolidine-2,4-dione
CID 143079825
3-(5,5-dimethyl-9-pentoxynonyl)-1-ethylimidazolidine-2,4-dione
CID 59111000
3-[8-(5,5-dimethylheptoxy)-4,4-dimethyloctyl]-1-ethylimidazolidine-2,4-dione
CID 59296310
3-[9-(5,5-dimethyloctoxy)-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296326
1-ethyl-3-[6-[6-(3-ethyl-2,5-dihydroxyimidazolidin-1-yl)-5,5-dimethylhexoxy]-2,2-dimethylhexyl]imidazolidine-2,4-dione
CID 69461671
1-ethyl-3-[15-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,2,14,14-tetramethyl-6,10-dioxopentadecyl]imidazolidine-2,4-dione
CID 23083858
3-[6-(5,5-dimethylheptoxy)-2-methylhexan-2-yl]-1-ethylimidazolidine-2,4-dione
CID 20805222
3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 22085275
3-[9-(5,5-diethylnonoxy)-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296333
3-[9-(5,5-diethyldecoxy)-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296276

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one (CID 11785852) is 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one is CCN1CC(=O)N(CC(C)(C)CCOCCCOCCC(C)(C)CN2C(=O)CN(CC)C2=S)C1=S.
What is the InChIKey of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PKJYEMAIWFGEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O4S2/c1-7-26-16-20(30)28(22(26)34)18-24(3,4)10-14-32-12-9-13-33-15-11-25(5,6)19-29-21(31)17-27(8-2)23(29)35/h7-19H2,1-6H3.
What are the key properties of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one?
1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 528.79 g/mol, XLogP of 3.14, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11785852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).