2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

C17H32N4O2S — CID 111840199

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(C)(C)C)cs1)NCCCOCCOC
InChIInChI=1S/C17H32N4O2S/c1-6-18-16(19-8-7-9-23-11-10-22-5)20-12-15-21-14(13-24-15)17(2,3)4/h13H,6-12H2,1-5H3,(H2,18,19,20)
InChIKeyJCCOJCLJDUHTIO-UHFFFAOYSA-N
MW356.54 g/mol
LogP2.55
Rot. Bonds10

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111840199) has the molecular formula C17H32N4O2S and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111840199
Molecular FormulaC17H32N4O2S
Molecular Weight356.54 g/mol
Exact Mass356.22
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(C)(C)C)cs1)NCCCOCCOC
InChIInChI=1S/C17H32N4O2S/c1-6-18-16(19-8-7-9-23-11-10-22-5)20-12-15-21-14(13-24-15)17(2,3)4/h13H,6-12H2,1-5H3,(H2,18,19,20)
InChIKeyJCCOJCLJDUHTIO-UHFFFAOYSA-N
XLogP2.55
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615322
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407064
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111548101
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111406102
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617331
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111406223
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111406475
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (CID 111840199) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\Cc1nc(C(C)(C)C)cs1)NCCCOCCOC.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is JCCOJCLJDUHTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S/c1-6-18-16(19-8-7-9-23-11-10-22-5)20-12-15-21-14(13-24-15)17(2,3)4/h13H,6-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 356.54 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111840199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).