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

C20H23IN4OS — CID 111037221

IUPAC1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCc2ccc(-c3csc(C)n3)cc2)c1.I
InChIInChI=1S/C20H22N4OS.HI/c1-14-23-19(13-26-14)16-8-6-15(7-9-16)10-11-22-20(21)24-17-4-3-5-18(12-17)25-2;/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,24);1H
InChIKeyHVANGZVBDOGUEV-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.71
Rot. Bonds6

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

1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111037221) has the molecular formula C20H23IN4OS and a molecular weight of 494.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111037221
Molecular FormulaC20H23IN4OS
Molecular Weight494.40 g/mol
Exact Mass494.06
IUPAC Name1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCc2ccc(-c3csc(C)n3)cc2)c1.I
InChIInChI=1S/C20H22N4OS.HI/c1-14-23-19(13-26-14)16-8-6-15(7-9-16)10-11-22-20(21)24-17-4-3-5-18(12-17)25-2;/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,24);1H
InChIKeyHVANGZVBDOGUEV-UHFFFAOYSA-N
XLogP4.71
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.71
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-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine
CID 111037222
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111097048
2-(3-methoxyphenyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 16568180
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111806731
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
2-(4-methoxyphenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 852161

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide (CID 111037221) is 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCc2ccc(-c3csc(C)n3)cc2)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is HVANGZVBDOGUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.HI/c1-14-23-19(13-26-14)16-8-6-15(7-9-16)10-11-22-20(21)24-17-4-3-5-18(12-17)25-2;/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,24);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 494.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111037221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).