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

C16H26IN5S — CID 111956534

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCCn1ccnc1.I
InChIInChI=1S/C16H25N5S.HI/c1-3-14-6-7-15(22-14)12-20-16(18-4-2)19-8-5-10-21-11-9-17-13-21;/h6-7,9,11,13H,3-5,8,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUKIYUWDROAOGJM-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.27
Rot. Bonds8

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

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111956534) has the molecular formula C16H26IN5S and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111956534
Molecular FormulaC16H26IN5S
Molecular Weight447.39 g/mol
Exact Mass447.10
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCCn1ccnc1.I
InChIInChI=1S/C16H25N5S.HI/c1-3-14-6-7-15(22-14)12-20-16(18-4-2)19-8-5-10-21-11-9-17-13-21;/h6-7,9,11,13H,3-5,8,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUKIYUWDROAOGJM-UHFFFAOYSA-N
XLogP3.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.27
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-[(5-ethylthiophen-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111957761
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111937514
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine
CID 111877809
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111957474
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587277
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111957548
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 109417756
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674028
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (CID 111956534) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCCCn1ccnc1.I.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is UKIYUWDROAOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S.HI/c1-3-14-6-7-15(22-14)12-20-16(18-4-2)19-8-5-10-21-11-9-17-13-21;/h6-7,9,11,13H,3-5,8,10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 447.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111956534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).