3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione

C13H24N2O2S — CID 114124782

IUPAC3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
SMILESCSCCCCCCN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C13H24N2O2S/c1-11-13(17)15(9-7-12(16)14-11)8-5-3-4-6-10-18-2/h11H,3-10H2,1-2H3,(H,14,16)
InChIKeyBMWNWNZBOXUGMJ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.65
Rot. Bonds7

About 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione

3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione (PubChem CID 114124782) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
PubChem CID114124782
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
SMILESCSCCCCCCN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C13H24N2O2S/c1-11-13(17)15(9-7-12(16)14-11)8-5-3-4-6-10-18-2/h11H,3-10H2,1-2H3,(H,14,16)
InChIKeyBMWNWNZBOXUGMJ-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione (CID 114124782) is 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione is CSCCCCCCN1CCC(=O)NC(C)C1=O.
What is the InChIKey of 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione?
The InChIKey is BMWNWNZBOXUGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-11-13(17)15(9-7-12(16)14-11)8-5-3-4-6-10-18-2/h11H,3-10H2,1-2H3,(H,14,16).
What are the key properties of 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione?
3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione has a molecular weight of 272.41 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114124782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).