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

C15H19Cl2IN4S — CID 111310609

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C15H18Cl2N4S.HI/c1-9(13-5-4-11(16)6-14(13)17)21-15(18-3)20-8-12-7-19-10(2)22-12;/h4-7,9H,8H2,1-3H3,(H2,18,20,21);1H
InChIKeyNSVAQKUFVUMYJM-UHFFFAOYSA-N
MW485.22 g/mol
LogP4.80
Rot. Bonds4

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111310609) has the molecular formula C15H19Cl2IN4S and a molecular weight of 485.22 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111310609
Molecular FormulaC15H19Cl2IN4S
Molecular Weight485.22 g/mol
Exact Mass483.98
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C15H18Cl2N4S.HI/c1-9(13-5-4-11(16)6-14(13)17)21-15(18-3)20-8-12-7-19-10(2)22-12;/h4-7,9H,8H2,1-3H3,(H2,18,20,21);1H
InChIKeyNSVAQKUFVUMYJM-UHFFFAOYSA-N
XLogP4.80
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 54.80
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-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111310355
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111197607
4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111310253
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111310407
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111942934
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227976
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111310422
2,5-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855023
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111310102

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111310609) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnc(C)s1)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is NSVAQKUFVUMYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4S.HI/c1-9(13-5-4-11(16)6-14(13)17)21-15(18-3)20-8-12-7-19-10(2)22-12;/h4-7,9H,8H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.22 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111310609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).