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

C19H22F3IN4S — CID 136922293

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

1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 136922293) has the molecular formula C19H22F3IN4S and a molecular weight of 522.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 136922293
• Molecular Formula: C19H22F3IN4S
• Molecular Weight: 522.38 g/mol
• Exact Mass: 522.06
• IUPAC Name: 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1csc(C)n1)NCC#Cc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C19H21F3N4S.HI/c1-3-23-18(25-11-9-17-13-27-14(2)26-17)24-10-5-7-15-6-4-8-16(12-15)19(20,21)22;/h4,6,8,12-13H,3,9-11H2,1-2H3,(H2,23,24,25);1H
• InChIKey: UHWTWPROICSQID-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	4.24
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-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 136922293) is 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCN/C(=N\CCc1csc(C)n1)NCC#Cc1cccc(C(F)(F)F)c1.I.

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

The InChIKey is UHWTWPROICSQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4S.HI/c1-3-23-18(25-11-9-17-13-27-14(2)26-17)24-10-5-7-15-6-4-8-16(12-15)19(20,21)22;/h4,6,8,12-13H,3,9-11H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 522.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 136922293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).