3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione

C15H17N3O3S — CID 121017227

IUPAC3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
SMILESO=C(CSCc1ccccc1)N1CC(N2C(=O)CNC2=O)C1
InChIInChI=1S/C15H17N3O3S/c19-13-6-16-15(21)18(13)12-7-17(8-12)14(20)10-22-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,21)
InChIKeyTYGAKHSUXQCCMN-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.68
Rot. Bonds5

About 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione

3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione (PubChem CID 121017227) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
PubChem CID121017227
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
SMILESO=C(CSCc1ccccc1)N1CC(N2C(=O)CNC2=O)C1
InChIInChI=1S/C15H17N3O3S/c19-13-6-16-15(21)18(13)12-7-17(8-12)14(20)10-22-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,21)
InChIKeyTYGAKHSUXQCCMN-UHFFFAOYSA-N
XLogP0.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione (CID 121017227) is 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione is O=C(CSCc1ccccc1)N1CC(N2C(=O)CNC2=O)C1.
What is the InChIKey of 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is TYGAKHSUXQCCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-13-6-16-15(21)18(13)12-7-17(8-12)14(20)10-22-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,21).
What are the key properties of 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione?
3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 319.39 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 121017227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).