2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide

C20H22IN3O2S — CID 111823844

IUPAC2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)c1cccs1.I
InChIInChI=1S/C20H21N3O2S.HI/c1-20(24,18-11-6-12-26-18)14-22-19(21)23-15-7-5-10-17(13-15)25-16-8-3-2-4-9-16;/h2-13,24H,14H2,1H3,(H3,21,22,23);1H
InChIKeySYOINLMUYBBSSV-UHFFFAOYSA-N
MW495.39 g/mol
LogP4.79
Rot. Bonds6

About 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111823844) has the molecular formula C20H22IN3O2S and a molecular weight of 495.39 g/mol. Its IUPAC name is 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111823844
Molecular FormulaC20H22IN3O2S
Molecular Weight495.39 g/mol
Exact Mass495.05
IUPAC Name2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)c1cccs1.I
InChIInChI=1S/C20H21N3O2S.HI/c1-20(24,18-11-6-12-26-18)14-22-19(21)23-15-7-5-10-17(13-15)25-16-8-3-2-4-9-16;/h2-13,24H,14H2,1H3,(H3,21,22,23);1H
InChIKeySYOINLMUYBBSSV-UHFFFAOYSA-N
XLogP4.79
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 54.79
H-Bond Donors ≤ 53
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

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823946
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111599274
1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823834
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823896
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111823844) is 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide is CC(O)(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)c1cccs1.I.
What is the InChIKey of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is SYOINLMUYBBSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S.HI/c1-20(24,18-11-6-12-26-18)14-22-19(21)23-15-7-5-10-17(13-15)25-16-8-3-2-4-9-16;/h2-13,24H,14H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 495.39 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111823844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).