1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione

C13H15BrN2O3S — CID 115948841

IUPAC1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(Cc2sccc2Br)C1=O
InChIInChI=1S/C13H15BrN2O3S/c1-3-13(4-2)10(17)15-12(19)16(11(13)18)7-9-8(14)5-6-20-9/h5-6H,3-4,7H2,1-2H3,(H,15,17,19)
InChIKeyCYHCMZMSMBNISU-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.90
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione

1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 115948841) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID115948841
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(Cc2sccc2Br)C1=O
InChIInChI=1S/C13H15BrN2O3S/c1-3-13(4-2)10(17)15-12(19)16(11(13)18)7-9-8(14)5-6-20-9/h5-6H,3-4,7H2,1-2H3,(H,15,17,19)
InChIKeyCYHCMZMSMBNISU-UHFFFAOYSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.90
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

5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 106006297
1-[(2-chlorophenyl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946288
5,5-diethyl-1-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 115945934
1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64881729
1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione
CID 64887113
5,5-diethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione
CID 114958047
5,5-diethyl-1-(pyridin-3-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 115946533
1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 113463135
5,5-diethyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 24186
1-[2-(diethylamino)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 17019932
3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63801388
1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one
CID 82009150

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 115948841) is 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(Cc2sccc2Br)C1=O.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CYHCMZMSMBNISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-3-13(4-2)10(17)15-12(19)16(11(13)18)7-9-8(14)5-6-20-9/h5-6H,3-4,7H2,1-2H3,(H,15,17,19).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 359.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).