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

C23H40N4O4S4 — CID 90771667

IUPAC1-ethyl-3-[4-[3-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one
SMILESCCn1cc(S)n(C(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)n2c(S)cn(CC)c2=O)c1=O
InChIInChI=1S/C23H40N4O4S4/c1-7-24-16-18(32)26(20(24)28)22(3,4)10-14-34(30)12-9-13-35(31)15-11-23(5,6)27-19(33)17-25(8-2)21(27)29/h16-17,32-33H,7-15H2,1-6H3
InChIKeySCSVWQUZEXWAOT-UHFFFAOYSA-N
MW564.87 g/mol
LogP3.07
Rot. Bonds14

About 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

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 (PubChem CID 90771667) has the molecular formula C23H40N4O4S4 and a molecular weight of 564.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-ethyl-3-[4-[3-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one
PubChem CID90771667
Molecular FormulaC23H40N4O4S4
Molecular Weight564.87 g/mol
Exact Mass564.19
IUPAC Name1-ethyl-3-[4-[3-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one
SMILESCCn1cc(S)n(C(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)n2c(S)cn(CC)c2=O)c1=O
InChIInChI=1S/C23H40N4O4S4/c1-7-24-16-18(32)26(20(24)28)22(3,4)10-14-34(30)12-9-13-35(31)15-11-23(5,6)27-19(33)17-25(8-2)21(27)29/h16-17,32-33H,7-15H2,1-6H3
InChIKeySCSVWQUZEXWAOT-UHFFFAOYSA-N
XLogP3.07
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.87
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione
CID 91085390
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
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
4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
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-[4-[3-[4-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-4-sulfanylimidazole-2-thione
CID 91032092
4-butylsulfinyl-2,2-dimethylbutan-1-amine
CID 81329579
3-(3,3-dimethylbutylsulfinyl)propan-1-amine
CID 81187092
4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
5-ethylsulfinyl-1,1,1,2,2-pentafluoropentane
CID 153367185
6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
CID 18752634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(S)n(C(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)n2c(S)cn(CC)c2=O)c1=O.
What is the InChIKey of 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?
The InChIKey is SCSVWQUZEXWAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4S4/c1-7-24-16-18(32)26(20(24)28)22(3,4)10-14-34(30)12-9-13-35(31)15-11-23(5,6)27-19(33)17-25(8-2)21(27)29/h16-17,32-33H,7-15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 564.87 g/mol, XLogP of 3.07, 14 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-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one is sourced from PubChem (CID 90771667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).