1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C22H29IN4O2S — CID 111878628

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111878628) has the molecular formula C22H29IN4O2S and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111878628
• Molecular Formula: C22H29IN4O2S
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.11
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)cc1OC)NCCCc1nc2ccccc2s1.I
• InChI: InChI=1S/C22H28N4O2S.HI/c1-4-23-22(25-15-16-11-12-17(27-2)14-19(16)28-3)24-13-7-10-21-26-18-8-5-6-9-20(18)29-21;/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UGBNIGOSUOJZNO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111878628) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCCc1nc2ccccc2s1.I.

What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is UGBNIGOSUOJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S.HI/c1-4-23-22(25-15-16-11-12-17(27-2)14-19(16)28-3)24-13-7-10-21-26-18-8-5-6-9-20(18)29-21;/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111878628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).