2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C19H27IN6S — CID 111933760

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NCCc1csc(C)n1.I
InChIInChI=1S/C19H26N6S.HI/c1-3-20-19(22-11-9-16-13-26-15(2)24-16)21-10-6-12-25-14-23-17-7-4-5-8-18(17)25;/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyRJVKSADIOKTDNA-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.61
Rot. Bonds8

About 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933760) has the molecular formula C19H27IN6S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933760
Molecular FormulaC19H27IN6S
Molecular Weight498.44 g/mol
Exact Mass498.11
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NCCc1csc(C)n1.I
InChIInChI=1S/C19H26N6S.HI/c1-3-20-19(22-11-9-16-13-26-15(2)24-16)21-10-6-12-25-14-23-17-7-4-5-8-18(17)25;/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyRJVKSADIOKTDNA-UHFFFAOYSA-N
XLogP3.61
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422546
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111228891
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111933328
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616323
1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933048
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111933247
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892579
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422853

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933760) is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCn1cnc2ccccc21)NCCc1csc(C)n1.I.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RJVKSADIOKTDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S.HI/c1-3-20-19(22-11-9-16-13-26-15(2)24-16)21-10-6-12-25-14-23-17-7-4-5-8-18(17)25;/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 498.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).