3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C19H27BrIN5S — CID 109423943

About 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423943) has the molecular formula C19H27BrIN5S and a molecular weight of 564.34 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109423943
• Molecular Formula: C19H27BrIN5S
• Molecular Weight: 564.34 g/mol
• Exact Mass: 563.02
• IUPAC Name: 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC1CCN(c2ccc(Br)cc2)C1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C19H26BrN5S.HI/c1-14-23-17(13-26-14)12-24(3)19(21-2)22-10-15-8-9-25(11-15)18-6-4-16(20)5-7-18;/h4-7,13,15H,8-12H2,1-3H3,(H,21,22);1H
• InChIKey: WMISIJILPHWSDO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 43.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	4.37
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 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423943) is 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(c2ccc(Br)cc2)C1)N(C)Cc1csc(C)n1.I.

What is the InChIKey of 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is WMISIJILPHWSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5S.HI/c1-14-23-17(13-26-14)12-24(3)19(21-2)22-10-15-8-9-25(11-15)18-6-4-16(20)5-7-18;/h4-7,13,15H,8-12H2,1-3H3,(H,21,22);1H.

What are the key properties of 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 564.34 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).