1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C19H26N4OS — CID 111556273

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCc1csc(CC)n1
InChIInChI=1S/C19H26N4OS/c1-4-12-24-17-9-7-6-8-15(17)13-22-19(20-3)21-11-10-16-14-25-18(5-2)23-16/h4,6-9,14H,1,5,10-13H2,2-3H3,(H2,20,21,22)
InChIKeyOYTZWGYFEXRBIZ-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.18
Rot. Bonds9

About 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556273) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556273
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCc1csc(CC)n1
InChIInChI=1S/C19H26N4OS/c1-4-12-24-17-9-7-6-8-15(17)13-22-19(20-3)21-11-10-16-14-25-18(5-2)23-16/h4,6-9,14H,1,5,10-13H2,2-3H3,(H2,20,21,22)
InChIKeyOYTZWGYFEXRBIZ-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555719
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111577424
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556697
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850889
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361625
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111980529
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556273) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCc1csc(CC)n1.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is OYTZWGYFEXRBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-4-12-24-17-9-7-6-8-15(17)13-22-19(20-3)21-11-10-16-14-25-18(5-2)23-16/h4,6-9,14H,1,5,10-13H2,2-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 358.51 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).