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

C17H25IN4OS — CID 111774163

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1sc(C)nc1C.I
InChIInChI=1S/C17H24N4OS.HI/c1-5-18-17(20-11-16-12(2)21-13(3)23-16)19-10-14-7-6-8-15(9-14)22-4;/h6-9H,5,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyZMYPBLJDZOOUJD-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.64
Rot. Bonds6

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

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111774163) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111774163
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1sc(C)nc1C.I
InChIInChI=1S/C17H24N4OS.HI/c1-5-18-17(20-11-16-12(2)21-13(3)23-16)19-10-14-7-6-8-15(9-14)22-4;/h6-9H,5,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyZMYPBLJDZOOUJD-UHFFFAOYSA-N
XLogP3.64
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.64
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-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111764207
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111776033
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119163270
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111777062
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249233

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111774163) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1sc(C)nc1C.I.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZMYPBLJDZOOUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c1-5-18-17(20-11-16-12(2)21-13(3)23-16)19-10-14-7-6-8-15(9-14)22-4;/h6-9H,5,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111774163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).