1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C16H22IN3OS — CID 111823834

IUPAC1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(C)(O)c2cccs2)cc1.I
InChIInChI=1S/C16H21N3OS.HI/c1-3-12-6-8-13(9-7-12)19-15(17)18-11-16(2,20)14-5-4-10-21-14;/h4-10,20H,3,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyMEOBKAYNTWRDPD-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.56
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111823834) has the molecular formula C16H22IN3OS and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111823834
Molecular FormulaC16H22IN3OS
Molecular Weight431.34 g/mol
Exact Mass431.05
IUPAC Name1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(C)(O)c2cccs2)cc1.I
InChIInChI=1S/C16H21N3OS.HI/c1-3-12-6-8-13(9-7-12)19-15(17)18-11-16(2,20)14-5-4-10-21-14;/h4-10,20H,3,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyMEOBKAYNTWRDPD-UHFFFAOYSA-N
XLogP3.56
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.56
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

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823844
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823890
2-(2-ethyl-2-hydroxybutyl)-1-(4-ethylphenyl)guanidine
CID 111089067
1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 111823895
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
CID 111823821
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111823834) is 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CC(C)(O)c2cccs2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is MEOBKAYNTWRDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.HI/c1-3-12-6-8-13(9-7-12)19-15(17)18-11-16(2,20)14-5-4-10-21-14;/h4-10,20H,3,11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111823834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).