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

C13H14F3IN4S — CID 111478539

IUPAC1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1nc(C(F)(F)F)cs1)Nc1ccccc1
InChIInChI=1S/C13H13F3N4S.HI/c14-13(15,16)10-8-21-11(20-10)6-7-18-12(17)19-9-4-2-1-3-5-9;/h1-5,8H,6-7H2,(H3,17,18,19);1H
InChIKeyXCBRPMPBTGZTSL-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.75
Rot. Bonds4

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

1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111478539) has the molecular formula C13H14F3IN4S and a molecular weight of 442.25 g/mol. Its IUPAC name is 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111478539
Molecular FormulaC13H14F3IN4S
Molecular Weight442.25 g/mol
Exact Mass441.99
IUPAC Name1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1nc(C(F)(F)F)cs1)Nc1ccccc1
InChIInChI=1S/C13H13F3N4S.HI/c14-13(15,16)10-8-21-11(20-10)6-7-18-12(17)19-9-4-2-1-3-5-9;/h1-5,8H,6-7H2,(H3,17,18,19);1H
InChIKeyXCBRPMPBTGZTSL-UHFFFAOYSA-N
XLogP3.75
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 119148362
N-phenyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperidine-1-carboximidamide
CID 111820886
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820916
1,1-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820935
2-propyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820928
2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylguanidine
CID 103635624
1-phenyl-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911715
1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111815272
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-phenylethyl)guanidine
CID 111804732
2-(3-methylbutyl)-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820895
2-hexyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820944
1-phenyl-2-(2-thiophen-3-ylethyl)guanidine
CID 55063925

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111478539) is 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is I.N/C(=N\CCc1nc(C(F)(F)F)cs1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is XCBRPMPBTGZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S.HI/c14-13(15,16)10-8-21-11(20-10)6-7-18-12(17)19-9-4-2-1-3-5-9;/h1-5,8H,6-7H2,(H3,17,18,19);1H.
What are the key properties of 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 442.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111478539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).