1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H17BrIN5S — CID 111939954

About 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939954) has the molecular formula C15H17BrIN5S and a molecular weight of 506.21 g/mol. Its IUPAC name is 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111939954
• Molecular Formula: C15H17BrIN5S
• Molecular Weight: 506.21 g/mol
• Exact Mass: 504.94
• IUPAC Name: 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccsc1)NCc1cn2cc(Br)ccc2n1.I
• InChI: InChI=1S/C15H16BrN5S.HI/c1-17-15(18-6-11-4-5-22-10-11)19-7-13-9-21-8-12(16)2-3-14(21)20-13;/h2-5,8-10H,6-7H2,1H3,(H2,17,18,19);1H
• InChIKey: ZZJYWWZKABEYJC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 53.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.21
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939954) is 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCc1cn2cc(Br)ccc2n1.I.

What is the InChIKey of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is ZZJYWWZKABEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5S.HI/c1-17-15(18-6-11-4-5-22-10-11)19-7-13-9-21-8-12(16)2-3-14(21)20-13;/h2-5,8-10H,6-7H2,1H3,(H2,17,18,19);1H.

What are the key properties of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?

1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 506.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).