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

C22H27IN4O2S — CID 111099521

IUPAC1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2sc(-c3ccccc3)nc2C)c1.I
InChIInChI=1S/C22H26N4O2S.HI/c1-4-27-17-11-12-19(28-5-2)18(13-17)26-22(23)24-14-20-15(3)25-21(29-20)16-9-7-6-8-10-16;/h6-13H,4-5,14H2,1-3H3,(H3,23,24,26);1H
InChIKeyHGAZHVAFPCUYGV-UHFFFAOYSA-N
MW538.46 g/mol
LogP5.46
Rot. Bonds8

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

1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111099521) has the molecular formula C22H27IN4O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111099521
Molecular FormulaC22H27IN4O2S
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2sc(-c3ccccc3)nc2C)c1.I
InChIInChI=1S/C22H26N4O2S.HI/c1-4-27-17-11-12-19(28-5-2)18(13-17)26-22(23)24-14-20-15(3)25-21(29-20)16-9-7-6-8-10-16;/h6-13H,4-5,14H2,1-3H3,(H3,23,24,26);1H
InChIKeyHGAZHVAFPCUYGV-UHFFFAOYSA-N
XLogP5.46
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 55.46
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-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111099498
1-(2,5-diethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111078945
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
CID 111090131
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111817223
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111099473

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111099521) is 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/Cc2sc(-c3ccccc3)nc2C)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is HGAZHVAFPCUYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.HI/c1-4-27-17-11-12-19(28-5-2)18(13-17)26-22(23)24-14-20-15(3)25-21(29-20)16-9-7-6-8-10-16;/h6-13H,4-5,14H2,1-3H3,(H3,23,24,26);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 538.46 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111099521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).