1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione

C11H18N2O4S — CID 64960953

IUPAC1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C11H18N2O4S/c1-8-11(15)13(5-2-10(14)12-8)9-3-6-18(16,17)7-4-9/h8-9H,2-7H2,1H3,(H,12,14)
InChIKeyPTKCFDBULKEEFJ-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.70
Rot. Bonds1

About 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione

1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64960953) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64960953
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C11H18N2O4S/c1-8-11(15)13(5-2-10(14)12-8)9-3-6-18(16,17)7-4-9/h8-9H,2-7H2,1H3,(H,12,14)
InChIKeyPTKCFDBULKEEFJ-UHFFFAOYSA-N
XLogP-0.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-methylimidazolidin-4-one
CID 83243464
1-cyclopropyl-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64958484
3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione
CID 64958485
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64958081
1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
1-cyclohexyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64958811
1-(4-methylcyclohexyl)-1,3-diazinane-2,4-dione
CID 79776985
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129
1-(1,1-dioxothian-4-yl)-3-(ethylamino)pyrrolidin-2-one
CID 54972965
1-cyclobutyl-3-methylpiperazin-2-one
CID 115101959
1-cyclooctyl-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64956962

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione (CID 64960953) is 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(C2CCS(=O)(=O)CC2)C1=O.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is PTKCFDBULKEEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-8-11(15)13(5-2-10(14)12-8)9-3-6-18(16,17)7-4-9/h8-9H,2-7H2,1H3,(H,12,14).
What are the key properties of 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione?
1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 274.34 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).