2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C16H19F6IN6S — CID 111616797

About 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616797) has the molecular formula C16H19F6IN6S and a molecular weight of 568.33 g/mol. Its IUPAC name is 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111616797
• Molecular Formula: C16H19F6IN6S
• Molecular Weight: 568.33 g/mol
• Exact Mass: 568.03
• IUPAC Name: 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C16H18F6N6S.HI/c1-23-14(27-8-13-28-11(9-29-13)16(20,21)22)25-6-2-5-24-12-4-3-10(7-26-12)15(17,18)19;/h3-4,7,9H,2,5-6,8H2,1H3,(H,24,26)(H2,23,25,27);1H
• InChIKey: JPRRWWCESWLIPJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 74.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.33
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616797) is 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is JPRRWWCESWLIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N6S.HI/c1-23-14(27-8-13-28-11(9-29-13)16(20,21)22)25-6-2-5-24-12-4-3-10(7-26-12)15(17,18)19;/h3-4,7,9H,2,5-6,8H2,1H3,(H,24,26)(H2,23,25,27);1H.

What are the key properties of 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 568.33 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).