1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H27BrIN5S — CID 111522495

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522495) has the molecular formula C19H27BrIN5S and a molecular weight of 564.34 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111522495
• Molecular Formula: C19H27BrIN5S
• Molecular Weight: 564.34 g/mol
• Exact Mass: 563.02
• IUPAC Name: 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NCC1CCN(c2cccc(Br)c2)C1.I
• InChI: InChI=1S/C19H26BrN5S.HI/c1-3-21-19(24-12-18-22-10-14(2)26-18)23-11-15-7-8-25(13-15)17-6-4-5-16(20)9-17;/h4-6,9-10,15H,3,7-8,11-13H2,1-2H3,(H2,21,23,24);1H
• InChIKey: NXUCIYUKNZUCOL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	4.41
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-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522495) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCC1CCN(c2cccc(Br)c2)C1.I.

What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

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

What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 564.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).