4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C17H28BrIN4OS — CID 111629167

IUPAC4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCNC(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-3-19-17(21-10-4-5-13-24-2)22-12-11-20-16(23)14-6-8-15(18)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyZKAQMSIACIRSDD-UHFFFAOYSA-N
MW543.31 g/mol
LogP3.50
Rot. Bonds10

About 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111629167) has the molecular formula C17H28BrIN4OS and a molecular weight of 543.31 g/mol. Its IUPAC name is 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111629167
Molecular FormulaC17H28BrIN4OS
Molecular Weight543.31 g/mol
Exact Mass542.02
IUPAC Name4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCNC(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-3-19-17(21-10-4-5-13-24-2)22-12-11-20-16(23)14-6-8-15(18)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyZKAQMSIACIRSDD-UHFFFAOYSA-N
XLogP3.50
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.31
LogP ≤ 53.50
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

N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111626432
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CID 111225655
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136922198
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide
CID 136922199
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111278287
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111868815
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111629167) is 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCCCSC)NCCNC(=O)c1ccc(Br)cc1.I.
What is the InChIKey of 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ZKAQMSIACIRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4OS.HI/c1-3-19-17(21-10-4-5-13-24-2)22-12-11-20-16(23)14-6-8-15(18)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 543.31 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111629167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).