[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C16H19BrN3O3S+ — CID 9054688

IUPAC[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)NNC(=O)COc1ccc(Br)cc1)Cc1ccsc1
InChIInChI=1S/C16H18BrN3O3S/c1-20(8-12-6-7-24-11-12)9-15(21)18-19-16(22)10-23-14-4-2-13(17)3-5-14/h2-7,11H,8-10H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyPTUNSKQTMZVTCS-UHFFFAOYSA-O
MW413.32 g/mol
LogP0.75
Rot. Bonds7

About [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054688) has the molecular formula C16H19BrN3O3S+ and a molecular weight of 413.32 g/mol. Its IUPAC name is [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054688
Molecular FormulaC16H19BrN3O3S+
Molecular Weight413.32 g/mol
Exact Mass412.03
IUPAC Name[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)NNC(=O)COc1ccc(Br)cc1)Cc1ccsc1
InChIInChI=1S/C16H18BrN3O3S/c1-20(8-12-6-7-24-11-12)9-15(21)18-19-16(22)10-23-14-4-2-13(17)3-5-14/h2-7,11H,8-10H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyPTUNSKQTMZVTCS-UHFFFAOYSA-O
XLogP0.75
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925963
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925889
[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
CID 9417596
methyl-[2-(naphthalen-2-ylamino)-2-oxoethyl]-(thiophen-3-ylmethyl)azanium
CID 9054362
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710940
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054520
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054938
[[2-(4-bromophenoxy)acetyl]amino]thiourea
CID 46706012
N'-[2-(4-bromophenoxy)acetyl]-2-(diethylamino)acetohydrazide
CID 78807447
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8709229
(4-bromophenyl)methyl-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-methylazanium
CID 2698673

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054688) is [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](CC(=O)NNC(=O)COc1ccc(Br)cc1)Cc1ccsc1.
What is the InChIKey of [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is PTUNSKQTMZVTCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18BrN3O3S/c1-20(8-12-6-7-24-11-12)9-15(21)18-19-16(22)10-23-14-4-2-13(17)3-5-14/h2-7,11H,8-10H2,1H3,(H,18,21)(H,19,22)/p+1.
What are the key properties of [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 413.32 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).