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

C14H16F3IN4O2S — CID 111815265

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2nc(C(F)(F)F)cs2)c1.I
InChIInChI=1S/C14H15F3N4O2S.HI/c1-22-8-3-4-10(23-2)9(5-8)20-13(18)19-6-12-21-11(7-24-12)14(15,16)17;/h3-5,7H,6H2,1-2H3,(H3,18,19,20);1H
InChIKeyJCEFSIPTTCHKHI-UHFFFAOYSA-N
MW488.27 g/mol
LogP3.72
Rot. Bonds5

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

1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111815265) has the molecular formula C14H16F3IN4O2S and a molecular weight of 488.27 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111815265
Molecular FormulaC14H16F3IN4O2S
Molecular Weight488.27 g/mol
Exact Mass488.00
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2nc(C(F)(F)F)cs2)c1.I
InChIInChI=1S/C14H15F3N4O2S.HI/c1-22-8-3-4-10(23-2)9(5-8)20-13(18)19-6-12-21-11(7-24-12)14(15,16)17;/h3-5,7H,6H2,1-2H3,(H3,18,19,20);1H
InChIKeyJCEFSIPTTCHKHI-UHFFFAOYSA-N
XLogP3.72
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 53.72
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-(2,5-dimethoxyphenyl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111090689
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615011
1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050209
1-(2,5-dimethoxyphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111087818
1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815205
1-(2,5-dimethoxyphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119949
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117954
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111815265) is 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/Cc2nc(C(F)(F)F)cs2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is JCEFSIPTTCHKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2S.HI/c1-22-8-3-4-10(23-2)9(5-8)20-13(18)19-6-12-21-11(7-24-12)14(15,16)17;/h3-5,7H,6H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 488.27 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).