5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione

C15H18N2O3S — CID 115948308

IUPAC5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCCN1C(=O)NC(=O)C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H18N2O3S/c1-10-4-6-11(7-5-10)12-13(18)16-15(20)17(14(12)19)8-3-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,16,18,20)
InChIKeyFMMIGGKHMLKNBI-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.91
Rot. Bonds5

About 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione

5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione (PubChem CID 115948308) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
PubChem CID115948308
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCCN1C(=O)NC(=O)C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H18N2O3S/c1-10-4-6-11(7-5-10)12-13(18)16-15(20)17(14(12)19)8-3-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,16,18,20)
InChIKeyFMMIGGKHMLKNBI-UHFFFAOYSA-N
XLogP1.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598766
5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
CID 115948288
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 115946042
5-(4-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 106222259
2-(4-methylphenyl)-3-(3-methylsulfanylpropyl)imidazolidin-4-one
CID 83257494
5-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 106185830
5-(4-fluorophenyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 112599479
5-(4-methylphenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948626
6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136773890
7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112600864
methyl 2-[5-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945837
3-(2-aminoethyl)-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 82147805

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione (CID 115948308) is 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione is CSCCCN1C(=O)NC(=O)C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FMMIGGKHMLKNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-4-6-11(7-5-10)12-13(18)16-15(20)17(14(12)19)8-3-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,16,18,20).
What are the key properties of 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione?
5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 306.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).