3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C23H30IN5S — CID 111299450

IUPAC3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C23H29N5S.HI/c1-24-23(27(2)17-20-9-11-21(29-3)12-10-20)26-14-13-22-25-15-16-28(22)18-19-7-5-4-6-8-19;/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,24,26);1H
InChIKeyISXDKNKXIYVZCN-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.52
Rot. Bonds8

About 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299450) has the molecular formula C23H30IN5S and a molecular weight of 535.50 g/mol. Its IUPAC name is 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299450
Molecular FormulaC23H30IN5S
Molecular Weight535.50 g/mol
Exact Mass535.13
IUPAC Name3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C23H29N5S.HI/c1-24-23(27(2)17-20-9-11-21(29-3)12-10-20)26-14-13-22-25-15-16-28(22)18-19-7-5-4-6-8-19;/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,24,26);1H
InChIKeyISXDKNKXIYVZCN-UHFFFAOYSA-N
XLogP4.52
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide 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-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111299181
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111299402
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942587
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474090
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184809
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide;ethane
CID 144709422
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611843
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650323
1-benzyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111492647

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299450) is 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ISXDKNKXIYVZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S.HI/c1-24-23(27(2)17-20-9-11-21(29-3)12-10-20)26-14-13-22-25-15-16-28(22)18-19-7-5-4-6-8-19;/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,24,26);1H.
What are the key properties of 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).