1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one

C27H48N4O2S4 — CID 90969532

IUPAC1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one
SMILESCCn1cc(O)n(CC(C)(C)CCCSCCCSCCCC(C)(C)Cn2c(S)cn(CC)c2=S)c1=O
InChIInChI=1S/C27H48N4O2S4/c1-7-28-18-22(32)30(24(28)33)20-26(3,4)12-9-14-36-16-11-17-37-15-10-13-27(5,6)21-31-23(34)19-29(8-2)25(31)35/h18-19,32,34H,7-17,20-21H2,1-6H3
InChIKeySARGCNZHIGBUFI-UHFFFAOYSA-N
MW588.98 g/mol
LogP7.19
Rot. Bonds18

About 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one

1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one (PubChem CID 90969532) has the molecular formula C27H48N4O2S4 and a molecular weight of 588.98 g/mol. Its IUPAC name is 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one
PubChem CID90969532
Molecular FormulaC27H48N4O2S4
Molecular Weight588.98 g/mol
Exact Mass588.27
IUPAC Name1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one
SMILESCCn1cc(O)n(CC(C)(C)CCCSCCCSCCCC(C)(C)Cn2c(S)cn(CC)c2=S)c1=O
InChIInChI=1S/C27H48N4O2S4/c1-7-28-18-22(32)30(24(28)33)20-26(3,4)12-9-14-36-16-11-17-37-15-10-13-27(5,6)21-31-23(34)19-29(8-2)25(31)35/h18-19,32,34H,7-17,20-21H2,1-6H3
InChIKeySARGCNZHIGBUFI-UHFFFAOYSA-N
XLogP7.19
TPSA57.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.98
LogP ≤ 57.19
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one 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-3-[4-[3-[4-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-4-sulfanylimidazole-2-thione
CID 91032092
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-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
1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-3,3,12,12-tetramethylhexadecane-6,9-dione
CID 90932327
2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione
CID 91085390
1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
CID 91581682
4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 90757371
1-ethyl-3-[4-[3-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one
CID 90771667
3-[2-ethenyl-6-(5-ethenyl-5-ethyl-8-hydroxyoctoxy)-2-ethylhexyl]-1-ethyl-4-hydroxyimidazol-2-one
CID 91143063
4-hydroxy-5-[4-[3-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 91574356
5-amino-1-ethyl-3-(3-ethylsulfanylpropyl)pyrimidine-2,4-dione
CID 113473562

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one?
The IUPAC name of 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one (CID 90969532) is 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one is CCn1cc(O)n(CC(C)(C)CCCSCCCSCCCC(C)(C)Cn2c(S)cn(CC)c2=S)c1=O.
What is the InChIKey of 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one?
The InChIKey is SARGCNZHIGBUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O2S4/c1-7-28-18-22(32)30(24(28)33)20-26(3,4)12-9-14-36-16-11-17-37-15-10-13-27(5,6)21-31-23(34)19-29(8-2)25(31)35/h18-19,32,34H,7-17,20-21H2,1-6H3.
What are the key properties of 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one?
1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one has a molecular weight of 588.98 g/mol, XLogP of 7.19, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one is sourced from PubChem (CID 90969532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).