2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C17H32IN5OS — CID 111187412

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCN1CCOCC1.I
InChIInChI=1S/C17H31N5OS.HI/c1-5-18-16(19-6-7-22-8-10-23-11-9-22)20-12-14-13-24-15(21-14)17(2,3)4;/h13H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyJSEJOKDAXDLAAT-UHFFFAOYSA-N
MW481.45 g/mol
LogP2.45
Rot. Bonds6

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111187412) has the molecular formula C17H32IN5OS and a molecular weight of 481.45 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111187412
Molecular FormulaC17H32IN5OS
Molecular Weight481.45 g/mol
Exact Mass481.14
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCN1CCOCC1.I
InChIInChI=1S/C17H31N5OS.HI/c1-5-18-16(19-6-7-22-8-10-23-11-9-22)20-12-14-13-24-15(21-14)17(2,3)4;/h13H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyJSEJOKDAXDLAAT-UHFFFAOYSA-N
XLogP2.45
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111963941
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348723
N-[2-[[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928259
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187932
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111621395
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351420
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111533375
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547824

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111187412) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1csc(C(C)(C)C)n1)NCCN1CCOCC1.I.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is JSEJOKDAXDLAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS.HI/c1-5-18-16(19-6-7-22-8-10-23-11-9-22)20-12-14-13-24-15(21-14)17(2,3)4;/h13H,5-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 481.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111187412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).