1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

C12H19BrN2S — CID 80667707

IUPAC1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C12H19BrN2S/c13-4-7-14-5-2-6-15(9-8-14)11-12-3-1-10-16-12/h1,3,10H,2,4-9,11H2
InChIKeyUQGWMYTWQFBAPK-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 80667707) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID80667707
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESBrCCN1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C12H19BrN2S/c13-4-7-14-5-2-6-15(9-8-14)11-12-3-1-10-16-12/h1,3,10H,2,4-9,11H2
InChIKeyUQGWMYTWQFBAPK-UHFFFAOYSA-N
XLogP2.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
1-(bromomethylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 83084047
1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 55245637
1-(thiophen-2-ylmethyl)piperazine
CID 566208
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94866467
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 80667707) is 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane is BrCCN1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is UQGWMYTWQFBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c13-4-7-14-5-2-6-15(9-8-14)11-12-3-1-10-16-12/h1,3,10H,2,4-9,11H2.
What are the key properties of 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 303.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 80667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).