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

C19H24IN3OS — CID 119161127

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCSc1cc(C)ccc1C/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H23N3OS.HI/c1-13-7-8-14(18(11-13)24-2)12-21-19(20)22-16-9-10-23-17-6-4-3-5-15(16)17;/h3-8,11,16H,9-10,12H2,1-2H3,(H3,20,21,22);1H
InChIKeyVOUOIMGQHOJOEP-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.26
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 119161127) has the molecular formula C19H24IN3OS and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID119161127
Molecular FormulaC19H24IN3OS
Molecular Weight469.39 g/mol
Exact Mass469.07
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCSc1cc(C)ccc1C/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H23N3OS.HI/c1-13-7-8-14(18(11-13)24-2)12-21-19(20)22-16-9-10-23-17-6-4-3-5-15(16)17;/h3-8,11,16H,9-10,12H2,1-2H3,(H3,20,21,22);1H
InChIKeyVOUOIMGQHOJOEP-UHFFFAOYSA-N
XLogP4.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.26
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-(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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111803254
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
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-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111820683
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-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 119161127) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CSc1cc(C)ccc1C/N=C(\N)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VOUOIMGQHOJOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.HI/c1-13-7-8-14(18(11-13)24-2)12-21-19(20)22-16-9-10-23-17-6-4-3-5-15(16)17;/h3-8,11,16H,9-10,12H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).