1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H24IN3S — CID 111635763

IUPAC1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCc1cccs1.I
InChIInChI=1S/C17H23N3S.HI/c1-3-14-8-5-6-9-15(14)12-19-17(18-4-2)20-13-16-10-7-11-21-16;/h5-11H,3-4,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyCJOIXYRONRCMQR-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.18
Rot. Bonds6

About 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111635763) has the molecular formula C17H24IN3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111635763
Molecular FormulaC17H24IN3S
Molecular Weight429.37 g/mol
Exact Mass429.07
IUPAC Name1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCc1cccs1.I
InChIInChI=1S/C17H23N3S.HI/c1-3-14-8-5-6-9-15(14)12-19-17(18-4-2)20-13-16-10-7-11-21-16;/h5-11H,3-4,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyCJOIXYRONRCMQR-UHFFFAOYSA-N
XLogP4.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259040
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258919
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111832772
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111635517
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111635763) is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CC)NCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CJOIXYRONRCMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S.HI/c1-3-14-8-5-6-9-15(14)12-19-17(18-4-2)20-13-16-10-7-11-21-16;/h5-11H,3-4,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 429.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111635763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).