1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C17H26BrIN4O2S — CID 111141402

About 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111141402) has the molecular formula C17H26BrIN4O2S and a molecular weight of 557.30 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111141402
• Molecular Formula: C17H26BrIN4O2S
• Molecular Weight: 557.30 g/mol
• Exact Mass: 556.00
• IUPAC Name: 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C17H25BrN4O2S.HI/c1-19-17(21-15-7-9-25(23,24)12-15)20-10-13-6-8-22(11-13)16-4-2-14(18)3-5-16;/h2-5,13,15H,6-12H2,1H3,(H2,19,20,21);1H
• InChIKey: XWRDGRYOVQGLFJ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.30
LogP ≤ 5	2.25
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-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111141402) is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is XWRDGRYOVQGLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2S.HI/c1-19-17(21-15-7-9-25(23,24)12-15)20-10-13-6-8-22(11-13)16-4-2-14(18)3-5-16;/h2-5,13,15H,6-12H2,1H3,(H2,19,20,21);1H.

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

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 557.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).