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

C26H46N4O4S4 — CID 18752601

IUPAC1-ethyl-3-[5-[2-[5-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-4-sulfanylideneimidazolidin-2-one
SMILESCCN1CC(=S)N(CCC(C)(C)CCS(=O)CCS(=O)CCC(C)(C)CCN2C(=O)N(CC)CC2=S)C1=O
InChIInChI=1S/C26H46N4O4S4/c1-7-27-19-21(35)29(23(27)31)13-9-25(3,4)11-15-37(33)17-18-38(34)16-12-26(5,6)10-14-30-22(36)20-28(8-2)24(30)32/h7-20H2,1-6H3
InChIKeyPKQHHKINZUIHRD-UHFFFAOYSA-N
MW606.95 g/mol
LogP4.27
Rot. Bonds17

About 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

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 (PubChem CID 18752601) has the molecular formula C26H46N4O4S4 and a molecular weight of 606.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-[5-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-4-sulfanylideneimidazolidin-2-one
PubChem CID18752601
Molecular FormulaC26H46N4O4S4
Molecular Weight606.95 g/mol
Exact Mass606.24
IUPAC Name1-ethyl-3-[5-[2-[5-(3-ethyl-2-oxo-5-sulfanylideneimidazolidin-1-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-4-sulfanylideneimidazolidin-2-one
SMILESCCN1CC(=S)N(CCC(C)(C)CCS(=O)CCS(=O)CCC(C)(C)CCN2C(=O)N(CC)CC2=S)C1=O
InChIInChI=1S/C26H46N4O4S4/c1-7-27-19-21(35)29(23(27)31)13-9-25(3,4)11-15-37(33)17-18-38(34)16-12-26(5,6)10-14-30-22(36)20-28(8-2)24(30)32/h7-20H2,1-6H3
InChIKeyPKQHHKINZUIHRD-UHFFFAOYSA-N
XLogP4.27
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.95
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-propyl-4-sulfanylideneimidazolidin-2-one
CID 142211993
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
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
3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 22085275
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
6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
CID 142211979
1-ethyl-3-[4-[3-[3-(3-ethylimidazolidin-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-2-sulfanylideneimidazolidin-4-one
CID 18752638
1-ethyl-3-(2,2,5-triethyl-5-methylheptyl)imidazolidine-2,4-dione
CID 174450091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC(=S)N(CCC(C)(C)CCS(=O)CCS(=O)CCC(C)(C)CCN2C(=O)N(CC)CC2=S)C1=O.
What is the InChIKey of 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?
The InChIKey is PKQHHKINZUIHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4S4/c1-7-27-19-21(35)29(23(27)31)13-9-25(3,4)11-15-37(33)17-18-38(34)16-12-26(5,6)10-14-30-22(36)20-28(8-2)24(30)32/h7-20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 606.95 g/mol, XLogP of 4.27, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18752601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).