1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide

C18H28IN5O2S — CID 111964460

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111964460) has the molecular formula C18H28IN5O2S and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111964460
• Molecular Formula: C18H28IN5O2S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.10
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1csc(N(C)C)n1.I
• InChI: InChI=1S/C18H27N5O2S.HI/c1-19-17(21-11-14-12-26-18(22-14)23(2)3)20-9-8-13-6-7-15(24-4)16(10-13)25-5;/h6-7,10,12H,8-9,11H2,1-5H3,(H2,19,20,21);1H
• InChIKey: HSWLKVKPGXOMQK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
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 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111964460) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1csc(N(C)C)n1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is HSWLKVKPGXOMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.HI/c1-19-17(21-11-14-12-26-18(22-14)23(2)3)20-9-8-13-6-7-15(24-4)16(10-13)25-5;/h6-7,10,12H,8-9,11H2,1-5H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111964460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).