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

C14H24F3IN4S — CID 111815251

IUPAC1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C14H23F3N4S.HI/c1-2-3-4-5-6-7-8-19-13(18)20-9-12-21-11(10-22-12)14(15,16)17;/h10H,2-9H2,1H3,(H3,18,19,20);1H
InChIKeyKENPLSOUIBBAKD-UHFFFAOYSA-N
MW464.34 g/mol
LogP4.54
Rot. Bonds9

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

1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111815251) has the molecular formula C14H24F3IN4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111815251
Molecular FormulaC14H24F3IN4S
Molecular Weight464.34 g/mol
Exact Mass464.07
IUPAC Name1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C14H23F3N4S.HI/c1-2-3-4-5-6-7-8-19-13(18)20-9-12-21-11(10-22-12)14(15,16)17;/h10H,2-9H2,1H3,(H3,18,19,20);1H
InChIKeyKENPLSOUIBBAKD-UHFFFAOYSA-N
XLogP4.54
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-hexyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820944
2-propyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820928
1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815205
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111815272
2-(3-methylbutyl)-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820895
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614999
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111815251) is 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is KENPLSOUIBBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4S.HI/c1-2-3-4-5-6-7-8-19-13(18)20-9-12-21-11(10-22-12)14(15,16)17;/h10H,2-9H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 464.34 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).