2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H31IN4O2S — CID 111924074

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111924074) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111924074
• Molecular Formula: C19H31IN4O2S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.12
• IUPAC Name: 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C19H30N4O2S.HI/c1-3-20-19(21-12-16-9-11-26(24,25)14-16)22-17-8-10-23(13-17)18-6-4-15(2)5-7-18;/h4-7,16-17H,3,8-14H2,1-2H3,(H2,20,21,22);1H
• InChIKey: YQUBSMNGJDTQIV-UHFFFAOYSA-N
• XLogP: 2.18
• 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	506.45
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111924074) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCN(c2ccc(C)cc2)C1.I.

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

The InChIKey is YQUBSMNGJDTQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-3-20-19(21-12-16-9-11-26(24,25)14-16)22-17-8-10-23(13-17)18-6-4-15(2)5-7-18;/h4-7,16-17H,3,8-14H2,1-2H3,(H2,20,21,22);1H.

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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111924074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).