3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C17H22BrIN4OS — CID 111259168

IUPAC3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C17H21BrN4OS.HI/c1-2-19-17(22-12-15-7-4-10-24-15)21-9-8-20-16(23)13-5-3-6-14(18)11-13;/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyONCSTAYAZXECPJ-UHFFFAOYSA-N
MW537.27 g/mol
LogP3.61
Rot. Bonds7

About 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111259168) has the molecular formula C17H22BrIN4OS and a molecular weight of 537.27 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111259168
Molecular FormulaC17H22BrIN4OS
Molecular Weight537.27 g/mol
Exact Mass535.97
IUPAC Name3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C17H21BrN4OS.HI/c1-2-19-17(22-12-15-7-4-10-24-15)21-9-8-20-16(23)13-5-3-6-14(18)11-13;/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyONCSTAYAZXECPJ-UHFFFAOYSA-N
XLogP3.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.27
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 110914274
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CID 111225400
3-bromo-N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109431538
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
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3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
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3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111259245
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111674371

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111259168) is 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccs1)NCCNC(=O)c1cccc(Br)c1.I.
What is the InChIKey of 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ONCSTAYAZXECPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS.HI/c1-2-19-17(22-12-15-7-4-10-24-15)21-9-8-20-16(23)13-5-3-6-14(18)11-13;/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 537.27 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111259168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).