1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine

C21H25N5S — CID 110970187

IUPAC1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H25N5S/c1-3-22-21(25-14-18-6-4-5-12-23-18)24-13-11-19-15-27-20(26-19)17-9-7-16(2)8-10-17/h4-10,12,15H,3,11,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyLQXLSBQQXZWTCK-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.81
Rot. Bonds7

About 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 110970187) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine
PubChem CID110970187
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H25N5S/c1-3-22-21(25-14-18-6-4-5-12-23-18)24-13-11-19-15-27-20(26-19)17-9-7-16(2)8-10-17/h4-10,12,15H,3,11,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyLQXLSBQQXZWTCK-UHFFFAOYSA-N
XLogP3.81
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.81
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'}

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Related Compounds

1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969621
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193412
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244445
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969252
2-[[ethylamino-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364696
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 110978321
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969224
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 110978320
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111790378

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine (CID 110970187) is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCCc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is LQXLSBQQXZWTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-3-22-21(25-14-18-6-4-5-12-23-18)24-13-11-19-15-27-20(26-19)17-9-7-16(2)8-10-17/h4-10,12,15H,3,11,13-14H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine?
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 379.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110970187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).