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

C12H13F3IN5S — CID 119148362

IUPAC1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1nc(C(F)(F)F)cs1)Nc1ccccn1
InChIInChI=1S/C12H12F3N5S.HI/c13-12(14,15)8-7-21-10(19-8)4-6-18-11(16)20-9-3-1-2-5-17-9;/h1-3,5,7H,4,6H2,(H3,16,17,18,20);1H
InChIKeyLCNZOXKDJACNKO-UHFFFAOYSA-N
MW443.24 g/mol
LogP3.14
Rot. Bonds4

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

1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 119148362) has the molecular formula C12H13F3IN5S and a molecular weight of 443.24 g/mol. Its IUPAC name is 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID119148362
Molecular FormulaC12H13F3IN5S
Molecular Weight443.24 g/mol
Exact Mass442.99
IUPAC Name1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1nc(C(F)(F)F)cs1)Nc1ccccn1
InChIInChI=1S/C12H12F3N5S.HI/c13-12(14,15)8-7-21-10(19-8)4-6-18-11(16)20-9-3-1-2-5-17-9;/h1-3,5,7H,4,6H2,(H3,16,17,18,20);1H
InChIKeyLCNZOXKDJACNKO-UHFFFAOYSA-N
XLogP3.14
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 119148362) is 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is I.N/C(=N\CCc1nc(C(F)(F)F)cs1)Nc1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is LCNZOXKDJACNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5S.HI/c13-12(14,15)8-7-21-10(19-8)4-6-18-11(16)20-9-3-1-2-5-17-9;/h1-3,5,7H,4,6H2,(H3,16,17,18,20);1H.
What are the key properties of 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 443.24 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119148362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).