1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione

C11H18N2O3S2 — CID 139973045

IUPAC1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CCCCS)C(=O)N1CCCCS
InChIInChI=1S/C11H18N2O3S2/c14-9-10(15)13(6-2-4-8-18)11(16)12(9)5-1-3-7-17/h17-18H,1-8H2
InChIKeyCQLCKZLSZYEDIV-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.20
Rot. Bonds8

About 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione

1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione (PubChem CID 139973045) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione
PubChem CID139973045
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CCCCS)C(=O)N1CCCCS
InChIInChI=1S/C11H18N2O3S2/c14-9-10(15)13(6-2-4-8-18)11(16)12(9)5-1-3-7-17/h17-18H,1-8H2
InChIKeyCQLCKZLSZYEDIV-UHFFFAOYSA-N
XLogP1.20
TPSA57.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-sulfanylpropyl)imidazolidine-2,4,5-trione
CID 139973037
1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
CID 173127689
1-(13-sulfanyltridecyl)pyrrole-2,5-dione
CID 173127544
methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
CID 21312566
1-[7-(dimethylamino)heptyl]-3-methylimidazolidine-2,4,5-trione
CID 101131777
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
CID 105344534
3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
CID 171977517
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-ethyl-3-(2-hydroxyethyl)imidazolidine-2,4,5-trione
CID 126988687
1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione
CID 21163967
N-[6-[3-(6-formamidohexyl)-2,4-dioxo-1,3-diazetidin-1-yl]hexyl]formamide
CID 165361548

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione (CID 139973045) is 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione is O=C1C(=O)N(CCCCS)C(=O)N1CCCCS.
What is the InChIKey of 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione?
The InChIKey is CQLCKZLSZYEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c14-9-10(15)13(6-2-4-8-18)11(16)12(9)5-1-3-7-17/h17-18H,1-8H2.
What are the key properties of 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione?
1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione has a molecular weight of 290.41 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-sulfanylbutyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 139973045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).