1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C16H20IN5OS — CID 111249562

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cn2ccsc2n1.I
InChIInChI=1S/C16H19N5OS.HI/c1-17-15(18-9-12-4-3-5-14(8-12)22-2)19-10-13-11-21-6-7-23-16(21)20-13;/h3-8,11H,9-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyKJBBCYCBJSZXPQ-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.89
Rot. Bonds5

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111249562) has the molecular formula C16H20IN5OS and a molecular weight of 457.34 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111249562
Molecular FormulaC16H20IN5OS
Molecular Weight457.34 g/mol
Exact Mass457.04
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cn2ccsc2n1.I
InChIInChI=1S/C16H19N5OS.HI/c1-17-15(18-9-12-4-3-5-14(8-12)22-2)19-10-13-11-21-6-7-23-16(21)20-13;/h3-8,11H,9-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyKJBBCYCBJSZXPQ-UHFFFAOYSA-N
XLogP2.89
TPSA62.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 119131372
1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111845551
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine
CID 111783311
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111251279
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683428
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393763
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271623
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551801
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847776
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111250486

Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111249562) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCc1cn2ccsc2n1.I.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KJBBCYCBJSZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.HI/c1-17-15(18-9-12-4-3-5-14(8-12)22-2)19-10-13-11-21-6-7-23-16(21)20-13;/h3-8,11H,9-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111249562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).