1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C19H26N4OS — CID 111983161

IUPAC1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCc1ncc(C)s1
InChIInChI=1S/C19H26N4OS/c1-4-12-24-17-9-7-6-8-16(17)14-23-19(20-5-2)21-11-10-18-22-13-15(3)25-18/h4,6-9,13H,1,5,10-12,14H2,2-3H3,(H2,20,21,23)
InChIKeyARIPRRALIUSVCY-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.31
Rot. Bonds9

About 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111983161) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111983161
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCc1ncc(C)s1
InChIInChI=1S/C19H26N4OS/c1-4-12-24-17-9-7-6-8-16(17)14-23-19(20-5-2)21-11-10-18-22-13-15(3)25-18/h4,6-9,13H,1,5,10-12,14H2,2-3H3,(H2,20,21,23)
InChIKeyARIPRRALIUSVCY-UHFFFAOYSA-N
XLogP3.31
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982593
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109404040
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111790378
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555660
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556544
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111793490
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111983161) is 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCCc1ncc(C)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is ARIPRRALIUSVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-4-12-24-17-9-7-6-8-16(17)14-23-19(20-5-2)21-11-10-18-22-13-15(3)25-18/h4,6-9,13H,1,5,10-12,14H2,2-3H3,(H2,20,21,23).
What are the key properties of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 358.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111983161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).