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

C13H22N2O4S — CID 64967685

IUPAC3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(C2(C)CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H22N2O4S/c1-4-13(3)11(17)15(7-5-10(16)14-13)12(2)6-8-20(18,19)9-12/h4-9H2,1-3H3,(H,14,16)
InChIKeyPBXUXYDYNMJOOH-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.08
Rot. Bonds2

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

3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione (PubChem CID 64967685) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
PubChem CID64967685
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(C2(C)CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H22N2O4S/c1-4-13(3)11(17)15(7-5-10(16)14-13)12(2)6-8-20(18,19)9-12/h4-9H2,1-3H3,(H,14,16)
InChIKeyPBXUXYDYNMJOOH-UHFFFAOYSA-N
XLogP0.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
CID 64967860
1-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-2,4-dione
CID 79515274
3-ethyl-3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958170
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 107902510
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
3-ethyl-1-(3-ethylpentan-2-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64971625
1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79516428
3-ethyl-3-methyl-1-(5-methylhexan-2-yl)-1,4-diazepane-2,5-dione
CID 64971507
1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64962399
2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918557
1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64967932
3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963296

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione (CID 64967685) is 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(C2(C)CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
The InChIKey is PBXUXYDYNMJOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-4-13(3)11(17)15(7-5-10(16)14-13)12(2)6-8-20(18,19)9-12/h4-9H2,1-3H3,(H,14,16).
What are the key properties of 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione has a molecular weight of 302.40 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).