5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione

C13H13BrN2O3S — CID 115948288

IUPAC5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H13BrN2O3S/c1-20-6-5-16-12(18)10(11(17)15-13(16)19)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6H2,1H3,(H,15,17,19)
InChIKeyVXVCGHODPCIEBP-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.97
Rot. Bonds4

About 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione

5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 115948288) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID115948288
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
SMILESCSCCN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H13BrN2O3S/c1-20-6-5-16-12(18)10(11(17)15-13(16)19)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6H2,1H3,(H,15,17,19)
InChIKeyVXVCGHODPCIEBP-UHFFFAOYSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.97
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

3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
CID 115946835
methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945836
5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
CID 115948308
5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948620
3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
CID 112640033
5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
CID 80655727
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 115946042
(5R)-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 817582
7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 154702027
2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione
CID 79502190
(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 7253921
(3S)-3-(3-bromophenyl)-1-methylpyrrolidine-2,5-dione
CID 98056157

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione (CID 115948288) is 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione is CSCCN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O.
What is the InChIKey of 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VXVCGHODPCIEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-20-6-5-16-12(18)10(11(17)15-13(16)19)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6H2,1H3,(H,15,17,19).
What are the key properties of 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione?
5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 357.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).