1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide

C20H28IN5S — CID 109464907

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2cn3ccsc3n2)cc1.I
InChIInChI=1S/C20H27N5S.HI/c1-5-15-6-8-16(9-7-15)20(2,3)14-23-18(21-4)22-12-17-13-25-10-11-26-19(25)24-17;/h6-11,13H,5,12,14H2,1-4H3,(H2,21,22,23);1H
InChIKeyCEDRZDCPYKEYGR-UHFFFAOYSA-N
MW497.45 g/mol
LogP4.22
Rot. Bonds6

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide

1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 109464907) has the molecular formula C20H28IN5S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID109464907
Molecular FormulaC20H28IN5S
Molecular Weight497.45 g/mol
Exact Mass497.11
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2cn3ccsc3n2)cc1.I
InChIInChI=1S/C20H27N5S.HI/c1-5-15-6-8-16(9-7-15)20(2,3)14-23-18(21-4)22-12-17-13-25-10-11-26-19(25)24-17;/h6-11,13H,5,12,14H2,1-4H3,(H2,21,22,23);1H
InChIKeyCEDRZDCPYKEYGR-UHFFFAOYSA-N
XLogP4.22
TPSA53.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.22
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109464914
2-(4-ethylphenyl)-1-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-amine
CID 115333010
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393763
1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111845551
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-[2-(2-butoxyethoxy)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111693979
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111531472
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109465098
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412843
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249562
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111624834
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide (CID 109464907) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide is CCc1ccc(C(C)(C)CN/C(=N\C)NCc2cn3ccsc3n2)cc1.I.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is CEDRZDCPYKEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S.HI/c1-5-15-6-8-16(9-7-15)20(2,3)14-23-18(21-4)22-12-17-13-25-10-11-26-19(25)24-17;/h6-11,13H,5,12,14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109464907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).