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

C16H22F3IN6S — CID 111616827

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616827) has the molecular formula C16H22F3IN6S and a molecular weight of 514.36 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111616827
• Molecular Formula: C16H22F3IN6S
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.06
• IUPAC Name: 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C16H21F3N6S.HI/c1-4-20-15(22-8-11-5-6-21-13(7-11)25(2)3)23-9-14-24-12(10-26-14)16(17,18)19;/h5-7,10H,4,8-9H2,1-3H3,(H2,20,22,23);1H
• InChIKey: KLWPPIPRWJTVEL-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 65.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	3.50
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 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616827) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is KLWPPIPRWJTVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6S.HI/c1-4-20-15(22-8-11-5-6-21-13(7-11)25(2)3)23-9-14-24-12(10-26-14)16(17,18)19;/h5-7,10H,4,8-9H2,1-3H3,(H2,20,22,23);1H.

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).