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

C13H22N2O2S — CID 103065096

IUPAC3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(C2CCSC2)C1=O
InChIInChI=1S/C13H22N2O2S/c1-9(2)7-11-13(17)15(5-3-12(16)14-11)10-4-6-18-8-10/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeySUMGMRNQBAZLTK-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.26
Rot. Bonds3

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

3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione (PubChem CID 103065096) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione
PubChem CID103065096
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(C2CCSC2)C1=O
InChIInChI=1S/C13H22N2O2S/c1-9(2)7-11-13(17)15(5-3-12(16)14-11)10-4-6-18-8-10/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeySUMGMRNQBAZLTK-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.26
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-(thiolan-3-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione (CID 103065096) is 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(C2CCSC2)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione?
The InChIKey is SUMGMRNQBAZLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)7-11-13(17)15(5-3-12(16)14-11)10-4-6-18-8-10/h9-11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione has a molecular weight of 270.40 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 103065096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).