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

C18H32F3IN6S — CID 111689975

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689975) has the molecular formula C18H32F3IN6S and a molecular weight of 548.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689975
• Molecular Formula: C18H32F3IN6S
• Molecular Weight: 548.46 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C18H31F3N6S.HI/c1-4-22-17(23-7-6-16-25-15(13-28-16)18(19,20)21)24-12-14(3)27-10-8-26(5-2)9-11-27;/h13-14H,4-12H2,1-3H3,(H2,22,23,24);1H
• InChIKey: UJNXTPSLUVQYQB-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.46
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689975) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is UJNXTPSLUVQYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N6S.HI/c1-4-22-17(23-7-6-16-25-15(13-28-16)18(19,20)21)24-12-14(3)27-10-8-26(5-2)9-11-27;/h13-14H,4-12H2,1-3H3,(H2,22,23,24);1H.

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 548.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).