4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C21H29IN4OS — CID 111298816

IUPAC4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(SC)cc2)cc1.I
InChIInChI=1S/C21H28N4OS.HI/c1-5-23-20(26)18-10-6-16(7-11-18)14-24-21(22-2)25(3)15-17-8-12-19(27-4)13-9-17;/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26);1H
InChIKeyLHPLHLUEPQQXST-UHFFFAOYSA-N
MW512.46 g/mol
LogP3.98
Rot. Bonds7

About 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111298816) has the molecular formula C21H29IN4OS and a molecular weight of 512.46 g/mol. Its IUPAC name is 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111298816
Molecular FormulaC21H29IN4OS
Molecular Weight512.46 g/mol
Exact Mass512.11
IUPAC Name4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(SC)cc2)cc1.I
InChIInChI=1S/C21H28N4OS.HI/c1-5-23-20(26)18-10-6-16(7-11-18)14-24-21(22-2)25(3)15-17-8-12-19(27-4)13-9-17;/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26);1H
InChIKeyLHPLHLUEPQQXST-UHFFFAOYSA-N
XLogP3.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111294311
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111293208
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
CID 111299261
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111272417

Frequently Asked Questions

What is the IUPAC name of 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111298816) is 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(SC)cc2)cc1.I.
What is the InChIKey of 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is LHPLHLUEPQQXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS.HI/c1-5-23-20(26)18-10-6-16(7-11-18)14-24-21(22-2)25(3)15-17-8-12-19(27-4)13-9-17;/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26);1H.
What are the key properties of 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111298816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).