1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C17H28IN5S — CID 111629253

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCCSC.I
InChIInChI=1S/C17H27N5S.HI/c1-4-18-17(19-11-7-8-12-23-3)20-13-16-21-14-9-5-6-10-15(14)22(16)2;/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyHSCDTHTZRUOUAG-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.39
Rot. Bonds8

About 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629253) has the molecular formula C17H28IN5S and a molecular weight of 461.42 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629253
Molecular FormulaC17H28IN5S
Molecular Weight461.42 g/mol
Exact Mass461.11
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCCSC.I
InChIInChI=1S/C17H27N5S.HI/c1-4-18-17(19-11-7-8-12-23-3)20-13-16-21-14-9-5-6-10-15(14)22(16)2;/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyHSCDTHTZRUOUAG-UHFFFAOYSA-N
XLogP3.39
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418001
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146288
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857106
2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
CID 111033392
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629253) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1nc2ccccc2n1C)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is HSCDTHTZRUOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.HI/c1-4-18-17(19-11-7-8-12-23-3)20-13-16-21-14-9-5-6-10-15(14)22(16)2;/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 461.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).