1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione

C9H14N2O3S — CID 21163965

IUPAC1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O
InChIInChI=1S/C9H14N2O3S/c1-5-10-6(12)7(13)11(8(10)14)15-9(2,3)4/h5H2,1-4H3
InChIKeyZDJUJQRARGBFJU-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.24
Rot. Bonds2

About 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione

1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione (PubChem CID 21163965) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione
PubChem CID21163965
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O
InChIInChI=1S/C9H14N2O3S/c1-5-10-6(12)7(13)11(8(10)14)15-9(2,3)4/h5H2,1-4H3
InChIKeyZDJUJQRARGBFJU-UHFFFAOYSA-N
XLogP1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione (CID 21163965) is 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(SC(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is ZDJUJQRARGBFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-5-10-6(12)7(13)11(8(10)14)15-9(2,3)4/h5H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione?
1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 230.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 21163965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).