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

C18H27IN4O2S — CID 111762812

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1sc(C)nc1C)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-12-17(25-13(2)22-12)8-9-20-18(19-3)21-11-14-6-7-15(23-4)16(10-14)24-5;/h6-7,10H,8-9,11H2,1-5H3,(H2,19,20,21);1H
InChIKeyLGIQGFODRQNWKA-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.30
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111762812) has the molecular formula C18H27IN4O2S and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111762812
Molecular FormulaC18H27IN4O2S
Molecular Weight490.41 g/mol
Exact Mass490.09
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1sc(C)nc1C)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-12-17(25-13(2)22-12)8-9-20-18(19-3)21-11-14-6-7-15(23-4)16(10-14)24-5;/h6-7,10H,8-9,11H2,1-5H3,(H2,19,20,21);1H
InChIKeyLGIQGFODRQNWKA-UHFFFAOYSA-N
XLogP3.30
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.30
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-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111202691
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111214846
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111200549
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111203025
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793801
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111762812) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1sc(C)nc1C)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LGIQGFODRQNWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.HI/c1-12-17(25-13(2)22-12)8-9-20-18(19-3)21-11-14-6-7-15(23-4)16(10-14)24-5;/h6-7,10H,8-9,11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111762812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).