1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H37IN6S — CID 111534229

About 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111534229) has the molecular formula C23H37IN6S and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111534229
• Molecular Formula: C23H37IN6S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.18
• IUPAC Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCCCN1CCN(C)CC1c1ccccc1.I
• InChI: InChI=1S/C23H36N6S.HI/c1-4-20-16-26-22(30-20)17-27-23(24-5-2)25-12-9-13-29-15-14-28(3)18-21(29)19-10-7-6-8-11-19;/h6-8,10-11,16,21H,4-5,9,12-15,17-18H2,1-3H3,(H2,24,25,27);1H
• InChIKey: NJUDLCCSNACGHQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	3.76
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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111534229) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCCCN1CCN(C)CC1c1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is NJUDLCCSNACGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6S.HI/c1-4-20-16-26-22(30-20)17-27-23(24-5-2)25-12-9-13-29-15-14-28(3)18-21(29)19-10-7-6-8-11-19;/h6-8,10-11,16,21H,4-5,9,12-15,17-18H2,1-3H3,(H2,24,25,27);1H.

What are the key properties of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 556.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111534229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).