1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one

C26H46N4O2S4 — CID 87978134

IUPAC1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one
SMILESCCN1CC(=S)N(CC(C)(C)CCC(S)CCC(S)CCC(C)(C)CN2C(=O)N(CC)CC2=S)C1=O
InChIInChI=1S/C26H46N4O2S4/c1-7-27-15-21(35)29(23(27)31)17-25(3,4)13-11-19(33)9-10-20(34)12-14-26(5,6)18-30-22(36)16-28(8-2)24(30)32/h19-20,33-34H,7-18H2,1-6H3
InChIKeyLRBFQTGQWVZNAJ-UHFFFAOYSA-N
MW574.95 g/mol
LogP6.15
Rot. Bonds15

About 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one

1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one (PubChem CID 87978134) has the molecular formula C26H46N4O2S4 and a molecular weight of 574.95 g/mol. Its IUPAC name is 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one
PubChem CID87978134
Molecular FormulaC26H46N4O2S4
Molecular Weight574.95 g/mol
Exact Mass574.25
IUPAC Name1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one
SMILESCCN1CC(=S)N(CC(C)(C)CCC(S)CCC(S)CCC(C)(C)CN2C(=O)N(CC)CC2=S)C1=O
InChIInChI=1S/C26H46N4O2S4/c1-7-27-15-21(35)29(23(27)31)17-25(3,4)13-11-19(33)9-10-20(34)12-14-26(5,6)18-30-22(36)16-28(8-2)24(30)32/h19-20,33-34H,7-18H2,1-6H3
InChIKeyLRBFQTGQWVZNAJ-UHFFFAOYSA-N
XLogP6.15
TPSA47.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one with MolForge

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Related Compounds

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
1-ethyl-3-propyl-4-sulfanylideneimidazolidin-2-one
CID 142211993
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-oxo-5-sulfanylideneimidazolidin-1-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-4-sulfanylideneimidazolidin-2-one
CID 18752601
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
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
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-(2,2,5-triethyl-5-methylheptyl)imidazolidine-2,4-dione
CID 174450091
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-[9-(5,5-dimethyloctoxy)-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296326
3-[8-(5,5-dimethylheptoxy)-4,4-dimethyloctyl]-1-ethylimidazolidine-2,4-dione
CID 59296310

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one (CID 87978134) is 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one is CCN1CC(=S)N(CC(C)(C)CCC(S)CCC(S)CCC(C)(C)CN2C(=O)N(CC)CC2=S)C1=O.
What is the InChIKey of 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one?
The InChIKey is LRBFQTGQWVZNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O2S4/c1-7-27-15-21(35)29(23(27)31)17-25(3,4)13-11-19(33)9-10-20(34)12-14-26(5,6)18-30-22(36)16-28(8-2)24(30)32/h19-20,33-34H,7-18H2,1-6H3.
What are the key properties of 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one?
1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one has a molecular weight of 574.95 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[12-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-2,2,11,11-tetramethyl-5,8-bis(sulfanyl)dodecyl]-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 87978134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).