1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione

C11H18N2O3S — CID 21163951

IUPAC1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O
InChIInChI=1S/C11H18N2O3S/c1-5-6-7-12-8(14)9(15)13(10(12)16)17-11(2,3)4/h5-7H2,1-4H3
InChIKeyIPWFWZDKSHJMOK-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.02
Rot. Bonds4

About 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione

1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione (PubChem CID 21163951) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione
PubChem CID21163951
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O
InChIInChI=1S/C11H18N2O3S/c1-5-6-7-12-8(14)9(15)13(10(12)16)17-11(2,3)4/h5-7H2,1-4H3
InChIKeyIPWFWZDKSHJMOK-UHFFFAOYSA-N
XLogP2.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Merodantoin
CID 134014
1-Butyl-3-methyl-2,4,5-trioxoimidazolidine
CID 544944
1,3-Dipropylimidazolidine-2,4,5-trione
CID 140791
3-Butyl-1-ethyl-2-thioxo-4-imidazolidinone
CID 4382372
2-[3-[(1-fluorocyclopropyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 146100740
1-Methyl-3-neo-pentyl-2,4,5-trioxoimidazolidine
CID 546469
Imidazolidinetrione, methyl(3-methylbutyl)-
CID 551047
1,3-Dibutylimidazolidin-4-one
CID 11321565
1,3-Dibutylimidazolidine-2,4,5-trione
CID 121216663
3-Butyl-1-methylimidazolidine-2,4-dione
CID 12459337
1,3-Dibutyl-5-methylimidazolidine-2,4-dione
CID 12767202
3-Butyl-1,5-dimethylimidazolidine-2,4-dione
CID 12767203

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione (CID 21163951) is 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O.
What is the InChIKey of 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione?
The InChIKey is IPWFWZDKSHJMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-5-6-7-12-8(14)9(15)13(10(12)16)17-11(2,3)4/h5-7H2,1-4H3.
What are the key properties of 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione?
1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione has a molecular weight of 258.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-tert-butylsulfanylimidazolidine-2,4,5-trione is sourced from PubChem (CID 21163951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).