3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C20H30ClIN4OS — CID 109454599

About 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109454599) has the molecular formula C20H30ClIN4OS and a molecular weight of 536.91 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109454599
• Molecular Formula: C20H30ClIN4OS
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.09
• IUPAC Name: 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(C)(C)c1ccccc1Cl)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H29ClN4OS.HI/c1-14(26-6)18-24-15(12-27-18)11-25(5)19(22-4)23-13-20(2,3)16-9-7-8-10-17(16)21;/h7-10,12,14H,11,13H2,1-6H3,(H,22,23);1H
• InChIKey: ILMFUIJRTWVCAE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109454599) is 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC(C)(C)c1ccccc1Cl)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is ILMFUIJRTWVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4OS.HI/c1-14(26-6)18-24-15(12-27-18)11-25(5)19(22-4)23-13-20(2,3)16-9-7-8-10-17(16)21;/h7-10,12,14H,11,13H2,1-6H3,(H,22,23);1H.

What are the key properties of 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 536.91 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109454599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).