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

C13H24N2O2S — CID 64972022

IUPAC3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
SMILESCSCCCN1CCC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C13H24N2O2S/c1-10(2)9-11-13(17)15(6-4-8-18-3)7-5-12(16)14-11/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyCGGFDXMMLONCMZ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.50
Rot. Bonds6

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

3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64972022) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64972022
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
SMILESCSCCCN1CCC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C13H24N2O2S/c1-10(2)9-11-13(17)15(6-4-8-18-3)7-5-12(16)14-11/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyCGGFDXMMLONCMZ-UHFFFAOYSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972038
3-(2-methylpropyl)-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,4-diazepane-2,5-dione
CID 79361963
3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
CID 114124782
3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
CID 113473111
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882199
5-(2-methylpropyl)-3-(2-methylsulfanylethyl)imidazolidin-4-one
CID 83257953
3-(2-methylpropyl)-1-octylpiperazine-2,5-dione
CID 64879391
1-(2-methylbutan-2-yl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958124
1-hexyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64879394
3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 64968881
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883946

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione (CID 64972022) is 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione is CSCCCN1CCC(=O)NC(CC(C)C)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is CGGFDXMMLONCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-10(2)9-11-13(17)15(6-4-8-18-3)7-5-12(16)14-11/h10-11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 272.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).