1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H26IN5S — CID 111893676

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C19H25N5S.HI/c1-3-20-19(22-13-17-14(2)10-12-25-17)21-11-6-9-18-23-15-7-4-5-8-16(15)24-18;/h4-5,7-8,10,12H,3,6,9,11,13H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyXPMZKHZIAQVLQL-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.24
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893676) has the molecular formula C19H26IN5S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893676
Molecular FormulaC19H26IN5S
Molecular Weight483.42 g/mol
Exact Mass483.10
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C19H25N5S.HI/c1-3-20-19(22-13-17-14(2)10-12-25-17)21-11-6-9-18-23-15-7-4-5-8-16(15)24-18;/h4-5,7-8,10,12H,3,6,9,11,13H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyXPMZKHZIAQVLQL-UHFFFAOYSA-N
XLogP4.24
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111853628
1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432433
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893548
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708377
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704871
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110996746
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111950096
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892579

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893676) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)NCCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XPMZKHZIAQVLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S.HI/c1-3-20-19(22-13-17-14(2)10-12-25-17)21-11-6-9-18-23-15-7-4-5-8-16(15)24-18;/h4-5,7-8,10,12H,3,6,9,11,13H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 483.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).