1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide

C21H30IN5O2S — CID 111245832

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide (PubChem CID 111245832) has the molecular formula C21H30IN5O2S and a molecular weight of 543.48 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111245832
• Molecular Formula: C21H30IN5O2S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.12
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cn2ccsc2n1)NCCc1ccc(OCC)c(OCC)c1.I
• InChI: InChI=1S/C21H29N5O2S.HI/c1-4-22-20(24-14-17-15-26-11-12-29-21(26)25-17)23-10-9-16-7-8-18(27-5-2)19(13-16)28-6-3;/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: ATGPOPVCCAPYRH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 72.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	4.11
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-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide (CID 111245832) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cn2ccsc2n1)NCCc1ccc(OCC)c(OCC)c1.I.

What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?

The InChIKey is ATGPOPVCCAPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.HI/c1-4-22-20(24-14-17-15-26-11-12-29-21(26)25-17)23-10-9-16-7-8-18(27-5-2)19(13-16)28-6-3;/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide has a molecular weight of 543.48 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111245832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).