2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H24IN5S — CID 111898766

IUPAC2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccc(C)s1.I
InChIInChI=1S/C18H23N5S.HI/c1-13-8-9-15(24-13)12-21-18(19-3)20-10-11-23-14(2)22-16-6-4-5-7-17(16)23;/h4-9H,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyVZTSBWGXLVRQTL-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.70
Rot. Bonds5

About 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898766) has the molecular formula C18H24IN5S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898766
Molecular FormulaC18H24IN5S
Molecular Weight469.40 g/mol
Exact Mass469.08
IUPAC Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccc(C)s1.I
InChIInChI=1S/C18H23N5S.HI/c1-13-8-9-15(24-13)12-21-18(19-3)20-10-11-23-14(2)22-16-6-4-5-7-17(16)23;/h4-9H,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyVZTSBWGXLVRQTL-UHFFFAOYSA-N
XLogP3.70
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 119151154
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111844439
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411538
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553878
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898766) is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccc(C)s1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VZTSBWGXLVRQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S.HI/c1-13-8-9-15(24-13)12-21-18(19-3)20-10-11-23-14(2)22-16-6-4-5-7-17(16)23;/h4-9H,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 469.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).