1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one

C23H44N4O3S3 — CID 18752638

IUPAC1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CCN(C(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)N2C(=O)CN(CC)C2=S)C1
InChIInChI=1S/C23H44N4O3S3/c1-7-24-12-13-26(19-24)22(3,4)10-16-32(29)14-9-15-33(30)17-11-23(5,6)27-20(28)18-25(8-2)21(27)31/h7-19H2,1-6H3
InChIKeyIZDYBKICHFPIGR-UHFFFAOYSA-N
MW520.83 g/mol
LogP2.26
Rot. Bonds14

About 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one

1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 18752638) has the molecular formula C23H44N4O3S3 and a molecular weight of 520.83 g/mol. Its IUPAC name is 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one
PubChem CID18752638
Molecular FormulaC23H44N4O3S3
Molecular Weight520.83 g/mol
Exact Mass520.26
IUPAC Name1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CCN(C(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)N2C(=O)CN(CC)C2=S)C1
InChIInChI=1S/C23H44N4O3S3/c1-7-24-12-13-26(19-24)22(3,4)10-16-32(29)14-9-15-33(30)17-11-23(5,6)27-20(28)18-25(8-2)21(27)31/h7-19H2,1-6H3
InChIKeyIZDYBKICHFPIGR-UHFFFAOYSA-N
XLogP2.26
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.83
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,12-bis(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2,4,10,12-tetramethyltridecane-5,9-dione
CID 88581282
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
3-[6-(5,5-dimethylheptoxy)-2-methylhexan-2-yl]-1-ethylimidazolidine-2,4-dione
CID 20805222
1-tert-butyl-4-ethylpiperazine-2,6-dione
CID 59551373
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
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-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one
CID 59659685
1-tert-butyl-3-ethyl-1,3-diazetidine
CID 167026910
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
1-(2-methylpentan-2-yl)-4-propylpiperazine
CID 170790911
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-ethylpyrrolidin-2-one;hydrazine
CID 159147234

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one (CID 18752638) is 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one is CCN1CCN(C(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)N2C(=O)CN(CC)C2=S)C1.
What is the InChIKey of 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IZDYBKICHFPIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O3S3/c1-7-24-12-13-26(19-24)22(3,4)10-16-32(29)14-9-15-33(30)17-11-23(5,6)27-20(28)18-25(8-2)21(27)31/h7-19H2,1-6H3.
What are the key properties of 1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one?
1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 520.83 g/mol, XLogP of 2.26, 14 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-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 18752638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).