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

C19H19F6IN4S — CID 136920298

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

1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 136920298) has the molecular formula C19H19F6IN4S and a molecular weight of 576.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 136920298
• Molecular Formula: C19H19F6IN4S
• Molecular Weight: 576.35 g/mol
• Exact Mass: 576.03
• IUPAC Name: 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCC#Cc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C19H18F6N4S.HI/c1-2-26-17(28-10-8-16-29-15(12-30-16)19(23,24)25)27-9-4-6-13-5-3-7-14(11-13)18(20,21)22;/h3,5,7,11-12H,2,8-10H2,1H3,(H2,26,27,28);1H
• InChIKey: CFYKCWZKYIZCRQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.35
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 136920298) is 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCC#Cc1cccc(C(F)(F)F)c1.I.

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

The InChIKey is CFYKCWZKYIZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4S.HI/c1-2-26-17(28-10-8-16-29-15(12-30-16)19(23,24)25)27-9-4-6-13-5-3-7-14(11-13)18(20,21)22;/h3,5,7,11-12H,2,8-10H2,1H3,(H2,26,27,28);1H.

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

1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 576.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136920298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).