1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine

C17H21N5S — CID 111243953

IUPAC1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1cn2ccsc2n1
InChIInChI=1S/C17H21N5S/c1-3-18-16(19-10-14-6-4-13(2)5-7-14)20-11-15-12-22-8-9-23-17(22)21-15/h4-9,12H,3,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyJYINJQQDUGOXOH-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.96
Rot. Bonds5

About 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine

1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111243953) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111243953
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1cn2ccsc2n1
InChIInChI=1S/C17H21N5S/c1-3-18-16(19-10-14-6-4-13(2)5-7-14)20-11-15-12-22-8-9-23-17(22)21-15/h4-9,12H,3,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyJYINJQQDUGOXOH-UHFFFAOYSA-N
XLogP2.96
TPSA53.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.96
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-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410987
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871749
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871748
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111358950
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111229277
1-tert-butyl-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 110965922
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015026
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109418342
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111593007
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111244928
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111379205
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
CID 111245832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine (CID 111243953) is 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCc1cn2ccsc2n1.
What is the InChIKey of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is JYINJQQDUGOXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-3-18-16(19-10-14-6-4-13(2)5-7-14)20-11-15-12-22-8-9-23-17(22)21-15/h4-9,12H,3,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine?
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 327.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111243953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).