N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H18BrFIN5S — CID 111076982

About N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111076982) has the molecular formula C15H18BrFIN5S and a molecular weight of 526.22 g/mol. Its IUPAC name is N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111076982
• Molecular Formula: C15H18BrFIN5S
• Molecular Weight: 526.22 g/mol
• Exact Mass: 524.95
• IUPAC Name: N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1cc(F)cc(Br)c1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C15H17BrFN5S.HI/c16-12-7-11(8-13(17)9-12)10-20-14(18)21-2-4-22(5-3-21)15-19-1-6-23-15;/h1,6-9H,2-5,10H2,(H2,18,20);1H
• InChIKey: GRVZNIWDGNSCCE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 57.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.22
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111076982) is N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cc(F)cc(Br)c1)N1CCN(c2nccs2)CC1.

What is the InChIKey of N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is GRVZNIWDGNSCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5S.HI/c16-12-7-11(8-13(17)9-12)10-20-14(18)21-2-4-22(5-3-21)15-19-1-6-23-15;/h1,6-9H,2-5,10H2,(H2,18,20);1H.

What are the key properties of N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111076982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).