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

C12H15BrN2O2S — CID 113463135

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
SMILESCCCN1CCN(Cc2sccc2Br)C(=O)C1=O
InChIInChI=1S/C12H15BrN2O2S/c1-2-4-14-5-6-15(12(17)11(14)16)8-10-9(13)3-7-18-10/h3,7H,2,4-6,8H2,1H3
InChIKeyCGJOUJKCPSXQFG-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.09
Rot. Bonds4

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

1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione (PubChem CID 113463135) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
PubChem CID113463135
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
SMILESCCCN1CCN(Cc2sccc2Br)C(=O)C1=O
InChIInChI=1S/C12H15BrN2O2S/c1-2-4-14-5-6-15(12(17)11(14)16)8-10-9(13)3-7-18-10/h3,7H,2,4-6,8H2,1H3
InChIKeyCGJOUJKCPSXQFG-UHFFFAOYSA-N
XLogP2.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130899090
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63801388
1-[(3-bromothiophen-2-yl)methyl]-2-propylpiperazine
CID 64832145
1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115948841
N-[(3-bromothiophen-2-yl)methyl]-N-methylpropan-1-amine
CID 48542145
1-[(3-bromothiophen-2-yl)methyl]-3-cyclopropyl-6-propylpiperazine-2,5-dione
CID 64885436
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207619
2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091544
1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907100
1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one
CID 82009150
1-(3-bromothiophen-2-yl)sulfonyl-4-propylpiperazine
CID 61062865

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione (CID 113463135) is 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione is CCCN1CCN(Cc2sccc2Br)C(=O)C1=O.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione?
The InChIKey is CGJOUJKCPSXQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-2-4-14-5-6-15(12(17)11(14)16)8-10-9(13)3-7-18-10/h3,7H,2,4-6,8H2,1H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione?
1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione has a molecular weight of 331.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione is sourced from PubChem (CID 113463135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).