3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione

C13H24N2O2S — CID 113473111

IUPAC3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
SMILESCSCC(C)N1CCC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C13H24N2O2S/c1-9(2)7-11-13(17)15(10(3)8-18-4)6-5-12(16)14-11/h9-11H,5-8H2,1-4H3,(H,14,16)
InChIKeyZIBRJMRHGXQIIO-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.50
Rot. Bonds5

About 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione

3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione (PubChem CID 113473111) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
PubChem CID113473111
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
SMILESCSCC(C)N1CCC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C13H24N2O2S/c1-9(2)7-11-13(17)15(10(3)8-18-4)6-5-12(16)14-11/h9-11H,5-8H2,1-4H3,(H,14,16)
InChIKeyZIBRJMRHGXQIIO-UHFFFAOYSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione (CID 113473111) is 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione is CSCC(C)N1CCC(=O)NC(CC(C)C)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione?
The InChIKey is ZIBRJMRHGXQIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-9(2)7-11-13(17)15(10(3)8-18-4)6-5-12(16)14-11/h9-11H,5-8H2,1-4H3,(H,14,16).
What are the key properties of 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione has a molecular weight of 272.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).