3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H36IN7S — CID 111299530

About 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111299530) has the molecular formula C23H36IN7S and a molecular weight of 569.56 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111299530
• Molecular Formula: C23H36IN7S
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.18
• IUPAC Name: 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccc(SC)cc1.I
• InChI: InChI=1S/C23H35N7S.HI/c1-4-24-22(28(2)19-20-7-9-21(31-3)10-8-20)25-13-6-14-29-15-17-30(18-16-29)23-26-11-5-12-27-23;/h5,7-12H,4,6,13-19H2,1-3H3,(H,24,25);1H
• InChIKey: LDQMVTHWETXPHG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111299530) is 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccc(SC)cc1.I.

What is the InChIKey of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is LDQMVTHWETXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7S.HI/c1-4-24-22(28(2)19-20-7-9-21(31-3)10-8-20)25-13-6-14-29-15-17-30(18-16-29)23-26-11-5-12-27-23;/h5,7-12H,4,6,13-19H2,1-3H3,(H,24,25);1H.

What are the key properties of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 569.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111299530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).