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

C19H30ClIN4O2S — CID 111640505

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

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111640505) has the molecular formula C19H30ClIN4O2S and a molecular weight of 540.90 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111640505
• Molecular Formula: C19H30ClIN4O2S
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.08
• IUPAC Name: 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCN1CCS(=O)(=O)CC1.I
• InChI: InChI=1S/C19H29ClN4O2S.HI/c1-2-21-18(22-8-9-24-10-12-27(25,26)13-11-24)23-15-19(6-7-19)16-4-3-5-17(20)14-16;/h3-5,14H,2,6-13,15H2,1H3,(H2,21,22,23);1H
• InChIKey: WMGXFQOUEHRTCC-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.90
LogP ≤ 5	2.28
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 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111640505) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCN1CCS(=O)(=O)CC1.I.

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

The InChIKey is WMGXFQOUEHRTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2S.HI/c1-2-21-18(22-8-9-24-10-12-27(25,26)13-11-24)23-15-19(6-7-19)16-4-3-5-17(20)14-16;/h3-5,14H,2,6-13,15H2,1H3,(H2,21,22,23);1H.

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

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 540.90 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111640505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).