1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide

C19H31ClIN5O2S — CID 109463809

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109463809) has the molecular formula C19H31ClIN5O2S and a molecular weight of 555.91 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109463809
• Molecular Formula: C19H31ClIN5O2S
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.09
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCS(=O)(=O)CC1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C19H30ClN5O2S.HI/c1-2-21-19(22-7-9-24-10-12-28(26,27)13-11-24)23-17-6-8-25(15-17)18-5-3-4-16(20)14-18;/h3-5,14,17H,2,6-13,15H2,1H3,(H2,21,22,23);1H
• InChIKey: MQQDXBZHUHQZRG-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 109463809) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is MQQDXBZHUHQZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O2S.HI/c1-2-21-19(22-7-9-24-10-12-28(26,27)13-11-24)23-17-6-8-25(15-17)18-5-3-4-16(20)14-18;/h3-5,14,17H,2,6-13,15H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 555.91 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109463809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).