1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C19H25IN6S — CID 111957264

IUPAC1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(CC)s1.I
InChIInChI=1S/C19H24N6S.HI/c1-3-16-6-7-17(26-16)13-24-19(21-4-2)23-12-15-5-8-18(22-11-15)25-10-9-20-14-25;/h5-11,14H,3-4,12-13H2,1-2H3,(H2,21,23,24);1H
InChIKeyDHJAIXTUCMMXLP-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.76
Rot. Bonds7

About 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111957264) has the molecular formula C19H25IN6S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111957264
Molecular FormulaC19H25IN6S
Molecular Weight496.42 g/mol
Exact Mass496.09
IUPAC Name1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(CC)s1.I
InChIInChI=1S/C19H24N6S.HI/c1-3-16-6-7-17(26-16)13-24-19(21-4-2)23-12-15-5-8-18(22-11-15)25-10-9-20-14-25;/h5-11,14H,3-4,12-13H2,1-2H3,(H2,21,23,24);1H
InChIKeyDHJAIXTUCMMXLP-UHFFFAOYSA-N
XLogP3.76
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200609
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139556
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111234721
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
CID 111664904
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680121
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689905
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183329
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
CID 111655454
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898044
4-acetyl-N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110963877
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442692

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111957264) is 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(CC)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is DHJAIXTUCMMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S.HI/c1-3-16-6-7-17(26-16)13-24-19(21-4-2)23-12-15-5-8-18(22-11-15)25-10-9-20-14-25;/h5-11,14H,3-4,12-13H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).