3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C20H29F2IN4O3S — CID 109456723

About 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456723) has the molecular formula C20H29F2IN4O3S and a molecular weight of 570.44 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109456723
• Molecular Formula: C20H29F2IN4O3S
• Molecular Weight: 570.44 g/mol
• Exact Mass: 570.10
• IUPAC Name: 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H28F2N4O3S.HI/c1-13(27-4)18-25-15(12-30-18)11-26(3)20(23-2)24-9-8-14-6-7-16(28-5)17(10-14)29-19(21)22;/h6-7,10,12-13,19H,8-9,11H2,1-5H3,(H,23,24);1H
• InChIKey: YGBFDNHNUHFJGX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456723) is 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)N(C)Cc1csc(C(C)OC)n1.I.

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

The InChIKey is YGBFDNHNUHFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O3S.HI/c1-13(27-4)18-25-15(12-30-18)11-26(3)20(23-2)24-9-8-14-6-7-16(28-5)17(10-14)29-19(21)22;/h6-7,10,12-13,19H,8-9,11H2,1-5H3,(H,23,24);1H.

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

3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 570.44 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).