1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C18H28ClIN4O2S — CID 111141266

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111141266) has the molecular formula C18H28ClIN4O2S and a molecular weight of 526.87 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111141266
• Molecular Formula: C18H28ClIN4O2S
• Molecular Weight: 526.87 g/mol
• Exact Mass: 526.07
• IUPAC Name: 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1cccc(Cl)c1)N1CCCC1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C18H27ClN4O2S.HI/c1-20-18(22-16-7-10-26(24,25)13-16)21-12-17(23-8-2-3-9-23)14-5-4-6-15(19)11-14;/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3,(H2,20,21,22);1H
• InChIKey: CHVTWQDWNMLHLF-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.87
LogP ≤ 5	2.45
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-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111141266) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(c1cccc(Cl)c1)N1CCCC1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is CHVTWQDWNMLHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2S.HI/c1-20-18(22-16-7-10-26(24,25)13-16)21-12-17(23-8-2-3-9-23)14-5-4-6-15(19)11-14;/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3,(H2,20,21,22);1H.

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

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 526.87 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).