1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H23Cl2IN4O2S — CID 111037915

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCNS(=O)(=O)Cc1ccc(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)cc1.I
InChIInChI=1S/C18H22Cl2N4O2S.HI/c1-12(16-8-7-15(19)9-17(16)20)24-18(21)23-10-13-3-5-14(6-4-13)11-27(25,26)22-2;/h3-9,12,22H,10-11H2,1-2H3,(H3,21,23,24);1H
InChIKeyQBQNAUHQWDRVLU-UHFFFAOYSA-N
MW557.29 g/mol
LogP3.83
Rot. Bonds7

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111037915) has the molecular formula C18H23Cl2IN4O2S and a molecular weight of 557.29 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111037915
Molecular FormulaC18H23Cl2IN4O2S
Molecular Weight557.29 g/mol
Exact Mass556.00
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCNS(=O)(=O)Cc1ccc(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)cc1.I
InChIInChI=1S/C18H22Cl2N4O2S.HI/c1-12(16-8-7-15(19)9-17(16)20)24-18(21)23-10-13-3-5-14(6-4-13)11-27(25,26)22-2;/h3-9,12,22H,10-11H2,1-2H3,(H3,21,23,24);1H
InChIKeyQBQNAUHQWDRVLU-UHFFFAOYSA-N
XLogP3.83
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.29
LogP ≤ 53.83
H-Bond Donors ≤ 53
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-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111821556
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068358
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
2-[2-(benzylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111062441
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111037915) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CNS(=O)(=O)Cc1ccc(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)cc1.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QBQNAUHQWDRVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2S.HI/c1-12(16-8-7-15(19)9-17(16)20)24-18(21)23-10-13-3-5-14(6-4-13)11-27(25,26)22-2;/h3-9,12,22H,10-11H2,1-2H3,(H3,21,23,24);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 557.29 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111037915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).