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

C16H19IN4S — CID 111259362

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCc1cccs1.I
InChIInChI=1S/C16H18N4S.HI/c1-2-18-16(20-12-15-7-4-8-21-15)19-11-14-6-3-5-13(9-14)10-17;/h3-9H,2,11-12H2,1H3,(H2,18,19,20);1H
InChIKeySEJMRHHAQJDXEZ-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.49
Rot. Bonds5

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

2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259362) has the molecular formula C16H19IN4S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259362
Molecular FormulaC16H19IN4S
Molecular Weight426.33 g/mol
Exact Mass426.04
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCc1cccs1.I
InChIInChI=1S/C16H18N4S.HI/c1-2-18-16(20-12-15-7-4-8-21-15)19-11-14-6-3-5-13(9-14)10-17;/h3-9H,2,11-12H2,1H3,(H2,18,19,20);1H
InChIKeySEJMRHHAQJDXEZ-UHFFFAOYSA-N
XLogP3.49
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259687
1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259096

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259362) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCc1cccs1.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SEJMRHHAQJDXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S.HI/c1-2-18-16(20-12-15-7-4-8-21-15)19-11-14-6-3-5-13(9-14)10-17;/h3-9H,2,11-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 426.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).