1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C18H18IN3OS — CID 111598509

IUPAC1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccsc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H17N3OS.HI/c19-18(20-12-14-9-10-23-13-14)21-15-5-4-8-17(11-15)22-16-6-2-1-3-7-16;/h1-11,13H,12H2,(H3,19,20,21);1H
InChIKeyQLQVWDWVEDLAFA-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.09
Rot. Bonds5

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

1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111598509) has the molecular formula C18H18IN3OS and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111598509
Molecular FormulaC18H18IN3OS
Molecular Weight451.33 g/mol
Exact Mass451.02
IUPAC Name1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccsc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H17N3OS.HI/c19-18(20-12-14-9-10-23-13-14)21-15-5-4-8-17(11-15)22-16-6-2-1-3-7-16;/h1-11,13H,12H2,(H3,19,20,21);1H
InChIKeyQLQVWDWVEDLAFA-UHFFFAOYSA-N
XLogP5.09
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.09
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

2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823946
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111721760
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111721761
1-(3-phenoxyphenyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111597441
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801782

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111598509) is 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccsc1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QLQVWDWVEDLAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.HI/c19-18(20-12-14-9-10-23-13-14)21-15-5-4-8-17(11-15)22-16-6-2-1-3-7-16;/h1-11,13H,12H2,(H3,19,20,21);1H.
What are the key properties of 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 451.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111598509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).