2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C16H21Cl2IN4S — CID 111793442

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCc1ncc(C)s1.I
InChIInChI=1S/C16H20Cl2N4S.HI/c1-3-19-16(20-7-6-15-21-9-11(2)23-15)22-10-12-4-5-13(17)8-14(12)18;/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,22);1H
InChIKeyJIXXDGHCKRVFIE-UHFFFAOYSA-N
MW499.25 g/mol
LogP4.67
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111793442) has the molecular formula C16H21Cl2IN4S and a molecular weight of 499.25 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111793442
Molecular FormulaC16H21Cl2IN4S
Molecular Weight499.25 g/mol
Exact Mass497.99
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCc1ncc(C)s1.I
InChIInChI=1S/C16H20Cl2N4S.HI/c1-3-19-16(20-7-6-15-21-9-11(2)23-15)22-10-12-4-5-13(17)8-14(12)18;/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,22);1H
InChIKeyJIXXDGHCKRVFIE-UHFFFAOYSA-N
XLogP4.67
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.25
LogP ≤ 54.67
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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111197607
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111198392
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111790378
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983161
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111198263
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111987816
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109404037
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111793442) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCc1ncc(C)s1.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JIXXDGHCKRVFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4S.HI/c1-3-19-16(20-7-6-15-21-9-11(2)23-15)22-10-12-4-5-13(17)8-14(12)18;/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 499.25 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111793442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).