1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C12H22IN3OS — CID 111823890

IUPAC1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(C)(O)c1cccs1.I
InChIInChI=1S/C12H21N3OS.HI/c1-4-15(5-2)11(13)14-9-12(3,16)10-7-6-8-17-10;/h6-8,16H,4-5,9H2,1-3H3,(H2,13,14);1H
InChIKeyOVTAILNYKNVVPB-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.23
Rot. Bonds5

About 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111823890) has the molecular formula C12H22IN3OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111823890
Molecular FormulaC12H22IN3OS
Molecular Weight383.30 g/mol
Exact Mass383.05
IUPAC Name1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(C)(O)c1cccs1.I
InChIInChI=1S/C12H21N3OS.HI/c1-4-15(5-2)11(13)14-9-12(3,16)10-7-6-8-17-10;/h6-8,16H,4-5,9H2,1-3H3,(H2,13,14);1H
InChIKeyOVTAILNYKNVVPB-UHFFFAOYSA-N
XLogP2.23
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.23
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-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823896
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823834
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
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
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
1-[2-(dimethylamino)-3-ethylpentyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420357
N'-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methylpiperidine-1-carboximidamide
CID 111823807
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111823890) is 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN(CC)/C(N)=N/CC(C)(O)c1cccs1.I.
What is the InChIKey of 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is OVTAILNYKNVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS.HI/c1-4-15(5-2)11(13)14-9-12(3,16)10-7-6-8-17-10;/h6-8,16H,4-5,9H2,1-3H3,(H2,13,14);1H.
What are the key properties of 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 383.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111823890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).