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

C14H17BrN2O3S — CID 106040744

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CCc2ccc(Br)s2)C1=O
InChIInChI=1S/C14H17BrN2O3S/c1-3-14(4-2)11(18)16-13(20)17(12(14)19)8-7-9-5-6-10(15)21-9/h5-6H,3-4,7-8H2,1-2H3,(H,16,18,20)
InChIKeyBQFTXULGCDUGIE-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.94
Rot. Bonds5

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

1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 106040744) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID106040744
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CCc2ccc(Br)s2)C1=O
InChIInChI=1S/C14H17BrN2O3S/c1-3-14(4-2)11(18)16-13(20)17(12(14)19)8-7-9-5-6-10(15)21-9/h5-6H,3-4,7-8H2,1-2H3,(H,16,18,20)
InChIKeyBQFTXULGCDUGIE-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 106040744) is 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(CCc2ccc(Br)s2)C1=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BQFTXULGCDUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-3-14(4-2)11(18)16-13(20)17(12(14)19)8-7-9-5-6-10(15)21-9/h5-6H,3-4,7-8H2,1-2H3,(H,16,18,20).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 373.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106040744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).