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

C19H23F3IN5S — CID 111990264

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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111990264) has the molecular formula C19H23F3IN5S and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 111990264
• Molecular Formula: C19H23F3IN5S
• Molecular Weight: 537.39 g/mol
• Exact Mass: 537.07
• IUPAC Name: 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(N(C)C)n1)NCC#Cc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C19H22F3N5S.HI/c1-4-23-17(25-12-16-13-28-18(26-16)27(2)3)24-10-6-8-14-7-5-9-15(11-14)19(20,21)22;/h5,7,9,11,13H,4,10,12H2,1-3H3,(H2,23,24,25);1H
• InChIKey: VGYXTVSWZYKSMY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111990264) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(N(C)C)n1)NCC#Cc1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The InChIKey is VGYXTVSWZYKSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5S.HI/c1-4-23-17(25-12-16-13-28-18(26-16)27(2)3)24-10-6-8-14-7-5-9-15(11-14)19(20,21)22;/h5,7,9,11,13H,4,10,12H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 537.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).