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

C19H26N4OS — CID 111982593

IUPAC1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ncc(CC)s1
InChIInChI=1S/C19H26N4OS/c1-4-11-24-17-10-8-7-9-15(17)12-22-19(20-6-3)23-14-18-21-13-16(5-2)25-18/h4,7-10,13H,1,5-6,11-12,14H2,2-3H3,(H2,20,22,23)
InChIKeyUEXTUJMVYRFHFP-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.53
Rot. Bonds9

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

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111982593) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111982593
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ncc(CC)s1
InChIInChI=1S/C19H26N4OS/c1-4-11-24-17-10-8-7-9-15(17)12-22-19(20-6-3)23-14-18-21-13-16(5-2)25-18/h4,7-10,13H,1,5-6,11-12,14H2,2-3H3,(H2,20,22,23)
InChIKeyUEXTUJMVYRFHFP-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983161
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111535260
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555660
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556404
1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555311
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536195
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982824
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111536194
1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555659
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111982593) is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is UEXTUJMVYRFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-4-11-24-17-10-8-7-9-15(17)12-22-19(20-6-3)23-14-18-21-13-16(5-2)25-18/h4,7-10,13H,1,5-6,11-12,14H2,2-3H3,(H2,20,22,23).
What are the key properties of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 358.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111982593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).