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

C16H21Cl2IN4S — CID 111197489

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCc2ccc(Cl)cc2Cl)cs1.I
InChIInChI=1S/C16H20Cl2N4S.HI/c1-3-15-22-13(10-23-15)6-7-20-16(19-2)21-9-11-4-5-12(17)8-14(11)18;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyWFVCSASIRKRTKX-UHFFFAOYSA-N
MW499.25 g/mol
LogP4.54
Rot. Bonds6

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

1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111197489) has the molecular formula C16H21Cl2IN4S and a molecular weight of 499.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111197489
Molecular FormulaC16H21Cl2IN4S
Molecular Weight499.25 g/mol
Exact Mass497.99
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCc2ccc(Cl)cc2Cl)cs1.I
InChIInChI=1S/C16H20Cl2N4S.HI/c1-3-15-22-13(10-23-15)6-7-20-16(19-2)21-9-11-4-5-12(17)8-14(11)18;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyWFVCSASIRKRTKX-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
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-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111196114
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[(2,4-dichlorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512134
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850889
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897346
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361625
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393694
1-[(2,4-dichlorophenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512167
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556273

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111197489) is 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCc2ccc(Cl)cc2Cl)cs1.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WFVCSASIRKRTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4S.HI/c1-3-15-22-13(10-23-15)6-7-20-16(19-2)21-9-11-4-5-12(17)8-14(11)18;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.25 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).