2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C17H28BrIN4OS — CID 111977607

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCCCN/C(=N\Cc1ccc(Br)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-22(2)16(23)13-21-17(19-10-4-5-11-24-3)20-12-14-6-8-15(18)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyAAFONFLTICUTSQ-UHFFFAOYSA-N
MW543.31 g/mol
LogP3.33
Rot. Bonds9

About 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111977607) has the molecular formula C17H28BrIN4OS and a molecular weight of 543.31 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111977607
Molecular FormulaC17H28BrIN4OS
Molecular Weight543.31 g/mol
Exact Mass542.02
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCCCN/C(=N\Cc1ccc(Br)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-22(2)16(23)13-21-17(19-10-4-5-11-24-3)20-12-14-6-8-15(18)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyAAFONFLTICUTSQ-UHFFFAOYSA-N
XLogP3.33
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
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

2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034798
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N'-[(4-bromophenyl)methyl]-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754046
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111626121
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030
N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313
2-[[N'-[(4-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111766187

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111977607) is 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CSCCCCN/C(=N\Cc1ccc(Br)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AAFONFLTICUTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4OS.HI/c1-22(2)16(23)13-21-17(19-10-4-5-11-24-3)20-12-14-6-8-15(18)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 543.31 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111977607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).