1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C15H21IN4O2S — CID 111817273

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2ncc(C)s2)cc1OC.I
InChIInChI=1S/C15H20N4O2S.HI/c1-10-9-18-14(22-10)6-7-17-15(16)19-11-4-5-12(20-2)13(8-11)21-3;/h4-5,8-9H,6-7H2,1-3H3,(H3,16,17,19);1H
InChIKeyOZMUVNQGIYSVFA-UHFFFAOYSA-N
MW448.33 g/mol
LogP3.06
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111817273) has the molecular formula C15H21IN4O2S and a molecular weight of 448.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111817273
Molecular FormulaC15H21IN4O2S
Molecular Weight448.33 g/mol
Exact Mass448.04
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2ncc(C)s2)cc1OC.I
InChIInChI=1S/C15H20N4O2S.HI/c1-10-9-18-14(22-10)6-7-17-15(16)19-11-4-5-12(20-2)13(8-11)21-3;/h4-5,8-9H,6-7H2,1-3H3,(H3,16,17,19);1H
InChIKeyOZMUVNQGIYSVFA-UHFFFAOYSA-N
XLogP3.06
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.06
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

1-(3,4-dimethylphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817236
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817260
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111822072
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-(3,4-dimethoxyphenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine;hydroiodide
CID 111806681
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792575
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111817273) is 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2ncc(C)s2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is OZMUVNQGIYSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S.HI/c1-10-9-18-14(22-10)6-7-17-15(16)19-11-4-5-12(20-2)13(8-11)21-3;/h4-5,8-9H,6-7H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 448.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111817273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).