1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione

C25H44N4O4S2 — CID 91210294

IUPAC1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione
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/h16-17,30-31H,7-15,18-19H2,1-6H3
InChIKeyBVVJJNNNOATUHF-UHFFFAOYSA-N
MW528.79 g/mol
LogP5.76
Rot. Bonds16

About 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione

1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione (PubChem CID 91210294) 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-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione.

Molecular Properties

Compound Name1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione
PubChem CID91210294
Molecular FormulaC25H44N4O4S2
Molecular Weight528.79 g/mol
Exact Mass528.28
IUPAC Name1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione
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/h16-17,30-31H,7-15,18-19H2,1-6H3
InChIKeyBVVJJNNNOATUHF-UHFFFAOYSA-N
XLogP5.76
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione with MolForge

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Related Compounds

1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
CID 90971801
1-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]imidazol-2-one
CID 54283727
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
3-[2-ethenyl-6-(5-ethenyl-5-ethyl-8-hydroxyoctoxy)-2-ethylhexyl]-1-ethyl-4-hydroxyimidazol-2-one
CID 91143063
1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
CID 91581682
1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one
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1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea
CID 91445708
1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol
CID 157473133
3-[7-(5,5-diethyl-10-hydroxydecoxy)-3-ethylhept-1-en-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
CID 90941065
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione?
The IUPAC name of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione (CID 91210294) is 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione.
What is the SMILES notation for 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione?
The canonical SMILES for 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione 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-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione?
The InChIKey is BVVJJNNNOATUHF-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/h16-17,30-31H,7-15,18-19H2,1-6H3.
What are the key properties of 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione?
1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione has a molecular weight of 528.79 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione is sourced from PubChem (CID 91210294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).