1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C21H29IN6O2S — CID 111215174

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111215174) has the molecular formula C21H29IN6O2S and a molecular weight of 556.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111215174
• Molecular Formula: C21H29IN6O2S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.11
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCc2cccs2)cc1OC.I
• InChI: InChI=1S/C21H28N6O2S.HI/c1-15-25-26-20(27(15)2)14-24-21(23-13-17-6-5-11-30-17)22-10-9-16-7-8-18(28-3)19(12-16)29-4;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: WYWIDRATOQLAKY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111215174) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is COc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCc2cccs2)cc1OC.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is WYWIDRATOQLAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S.HI/c1-15-25-26-20(27(15)2)14-24-21(23-13-17-6-5-11-30-17)22-10-9-16-7-8-18(28-3)19(12-16)29-4;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111215174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).