3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione

C13H24N2O2S — CID 113466958

IUPAC3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CC(C)SC)C1=O
InChIInChI=1S/C13H24N2O2S/c1-5-13(6-2)12(17)15(9-10(3)18-4)8-7-11(16)14-13/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyYDGSIRXQXZVKBQ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.65
Rot. Bonds5

About 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione

3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 113466958) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
PubChem CID113466958
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CC(C)SC)C1=O
InChIInChI=1S/C13H24N2O2S/c1-5-13(6-2)12(17)15(9-10(3)18-4)8-7-11(16)14-13/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyYDGSIRXQXZVKBQ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327206
3,3-diethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane-2,5-dione
CID 64882509
3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione
CID 113466165
3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
CID 64964114
1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64968681
3,3-diethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
CID 64883852
1-cyclopentyl-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64958518
3,3-diethyl-1-(oxan-4-yl)-1,4-diazepane-2,5-dione
CID 64960815
3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64882028
3,3-diethyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64969958
3,3-diethyl-1-(1-methoxypentan-2-yl)-1,4-diazepane-2,5-dione
CID 64972860
1-(cyclopropylmethyl)-3,3-diethylpiperazine-2,5-dione
CID 64882149

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione (CID 113466958) is 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(CC(C)SC)C1=O.
What is the InChIKey of 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is YDGSIRXQXZVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-5-13(6-2)12(17)15(9-10(3)18-4)8-7-11(16)14-13/h10H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 272.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113466958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).