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

C15H22F3IN6S — CID 109423603

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C15H21F3N6S.HI/c1-5-19-14(23(3)8-12-9-25-10(2)21-12)20-6-11-7-24(4)22-13(11)15(16,17)18;/h7,9H,5-6,8H2,1-4H3,(H,19,20);1H
InChIKeyFYUAFYUHZPXBRZ-UHFFFAOYSA-N
MW502.35 g/mol
LogP3.42
Rot. Bonds5

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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109423603) has the molecular formula C15H22F3IN6S and a molecular weight of 502.35 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID109423603
Molecular FormulaC15H22F3IN6S
Molecular Weight502.35 g/mol
Exact Mass502.06
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C15H21F3N6S.HI/c1-5-19-14(23(3)8-12-9-25-10(2)21-12)20-6-11-7-24(4)22-13(11)15(16,17)18;/h7,9H,5-6,8H2,1-4H3,(H,19,20);1H
InChIKeyFYUAFYUHZPXBRZ-UHFFFAOYSA-N
XLogP3.42
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide (CID 109423603) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is FYUAFYUHZPXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6S.HI/c1-5-19-14(23(3)8-12-9-25-10(2)21-12)20-6-11-7-24(4)22-13(11)15(16,17)18;/h7,9H,5-6,8H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 502.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).