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

C12H20N2O2S — CID 64972038

IUPAC3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
SMILESCSCCCN1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C12H20N2O2S/c1-17-8-2-6-14-7-5-10(15)13-11(12(14)16)9-3-4-9/h9,11H,2-8H2,1H3,(H,13,15)
InChIKeyIMODPVWVZPKDHF-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.87
Rot. Bonds5

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

3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64972038) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64972038
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
SMILESCSCCCN1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C12H20N2O2S/c1-17-8-2-6-14-7-5-10(15)13-11(12(14)16)9-3-4-9/h9,11H,2-8H2,1H3,(H,13,15)
InChIKeyIMODPVWVZPKDHF-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.87
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-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
CID 114124782
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022
3-cyclohexyl-1-(3-methoxypropyl)-1,4-diazepane-2,5-dione
CID 64882470
3-cyclohexyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
CID 81110439
3-cyclohexyl-1-propyl-1,4-diazepane-2,5-dione
CID 64883054
3-cyclopropyl-1-[(1-methylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64967452
3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione
CID 64881696
3-cyclopropyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane-2,5-dione
CID 64971130
1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64964547
3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882673
3-cyclohexyl-1-(2,2-dimethylpropyl)-1,4-diazepane-2,5-dione
CID 64963843
3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64973634

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione (CID 64972038) is 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione is CSCCCN1CCC(=O)NC(C2CC2)C1=O.
What is the InChIKey of 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is IMODPVWVZPKDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-17-8-2-6-14-7-5-10(15)13-11(12(14)16)9-3-4-9/h9,11H,2-8H2,1H3,(H,13,15).
What are the key properties of 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 256.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).