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

C17H29F3IN5S — CID 111615442

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

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615442) has the molecular formula C17H29F3IN5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111615442
• Molecular Formula: C17H29F3IN5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 519.11
• IUPAC Name: 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CCCCCC1.I
• InChI: InChI=1S/C17H28F3N5S.HI/c1-2-21-16(22-8-7-11-25-9-5-3-4-6-10-25)23-12-15-24-14(13-26-15)17(18,19)20;/h13H,2-12H2,1H3,(H2,21,22,23);1H
• InChIKey: CMCMHANVNTZIPI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615442) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CCCCCC1.I.

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

The InChIKey is CMCMHANVNTZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5S.HI/c1-2-21-16(22-8-7-11-25-9-5-3-4-6-10-25)23-12-15-24-14(13-26-15)17(18,19)20;/h13H,2-12H2,1H3,(H2,21,22,23);1H.

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

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 519.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).