5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione

C13H14N2O3S — CID 112598849

IUPAC5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCSc1cccc(N2C(=O)NC(=O)C(C)(C)C2=O)c1
InChIInChI=1S/C13H14N2O3S/c1-13(2)10(16)14-12(18)15(11(13)17)8-5-4-6-9(7-8)19-3/h4-7H,1-3H3,(H,14,16,18)
InChIKeyVSEIJWYSNJLZMT-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.02
Rot. Bonds2

About 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione

5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598849) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID112598849
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCSc1cccc(N2C(=O)NC(=O)C(C)(C)C2=O)c1
InChIInChI=1S/C13H14N2O3S/c1-13(2)10(16)14-12(18)15(11(13)17)8-5-4-6-9(7-8)19-3/h4-7H,1-3H3,(H,14,16,18)
InChIKeyVSEIJWYSNJLZMT-UHFFFAOYSA-N
XLogP2.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115946109
1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112600474
3-(3-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 11435994
3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
CID 64961812
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951004
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98549174
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951002
5,5-dimethyl-1-(6-methyl-3-pyridinyl)-1,3-diazinane-2,4,6-trione
CID 112601337
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione
CID 28773049
3-(3-fluorophenyl)-5,5,6,6-tetramethyl-1,3-diazinane-2,4-dione
CID 65261333

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione (CID 112598849) is 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione is CSc1cccc(N2C(=O)NC(=O)C(C)(C)C2=O)c1.
What is the InChIKey of 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VSEIJWYSNJLZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13(2)10(16)14-12(18)15(11(13)17)8-5-4-6-9(7-8)19-3/h4-7H,1-3H3,(H,14,16,18).
What are the key properties of 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione?
5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 278.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).