3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione

C15H18N2O4S — CID 51087705

IUPAC3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H18N2O4S/c18-14-10-16-15(19)17(14)5-1-8-22-11-3-4-12-13(9-11)21-7-2-6-20-12/h3-4,9H,1-2,5-8,10H2,(H,16,19)
InChIKeyBNOPTHWWGNLFIA-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.88
Rot. Bonds5

About 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione

3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione (PubChem CID 51087705) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione
PubChem CID51087705
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H18N2O4S/c18-14-10-16-15(19)17(14)5-1-8-22-11-3-4-12-13(9-11)21-7-2-6-20-12/h3-4,9H,1-2,5-8,10H2,(H,16,19)
InChIKeyBNOPTHWWGNLFIA-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione (CID 51087705) is 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione?
The InChIKey is BNOPTHWWGNLFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-14-10-16-15(19)17(14)5-1-8-22-11-3-4-12-13(9-11)21-7-2-6-20-12/h3-4,9H,1-2,5-8,10H2,(H,16,19).
What are the key properties of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione?
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione has a molecular weight of 322.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 51087705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).