1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C19H25IN4O3S — CID 111598017

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCN(C)S(=O)(=O)c1ccccc1C/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H24N4O3S.HI/c1-23(2)27(24,25)18-10-6-3-7-14(18)13-21-19(20)22-16-11-12-26-17-9-5-4-8-15(16)17;/h3-10,16H,11-13H2,1-2H3,(H3,20,21,22);1H
InChIKeyUTTSNXWGFHQCDD-UHFFFAOYSA-N
MW516.41 g/mol
LogP2.48
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111598017) has the molecular formula C19H25IN4O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111598017
Molecular FormulaC19H25IN4O3S
Molecular Weight516.41 g/mol
Exact Mass516.07
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCN(C)S(=O)(=O)c1ccccc1C/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H24N4O3S.HI/c1-23(2)27(24,25)18-10-6-3-7-14(18)13-21-19(20)22-16-11-12-26-17-9-5-4-8-15(16)17;/h3-10,16H,11-13H2,1-2H3,(H3,20,21,22);1H
InChIKeyUTTSNXWGFHQCDD-UHFFFAOYSA-N
XLogP2.48
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
CID 120603094
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 119140662
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111598017) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CN(C)S(=O)(=O)c1ccccc1C/N=C(\N)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UTTSNXWGFHQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.HI/c1-23(2)27(24,25)18-10-6-3-7-14(18)13-21-19(20)22-16-11-12-26-17-9-5-4-8-15(16)17;/h3-10,16H,11-13H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).