1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione

C9H9BrN2O2S — CID 76918781

IUPAC1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(Cc2cc(Br)cs2)C(=O)N1
InChIInChI=1S/C9H9BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-8(13)11-9(12)14/h3,5H,1-2,4H2,(H,11,13,14)
InChIKeyNTOUSDZDOJQNOK-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.95
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione

1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 76918781) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione
PubChem CID76918781
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(Cc2cc(Br)cs2)C(=O)N1
InChIInChI=1S/C9H9BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-8(13)11-9(12)14/h3,5H,1-2,4H2,(H,11,13,14)
InChIKeyNTOUSDZDOJQNOK-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione (CID 76918781) is 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione is O=C1CCN(Cc2cc(Br)cs2)C(=O)N1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is NTOUSDZDOJQNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-8(13)11-9(12)14/h3,5H,1-2,4H2,(H,11,13,14).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione?
1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 289.15 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 76918781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).