1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H33ClIN5S — CID 111372304

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111372304) has the molecular formula C19H33ClIN5S and a molecular weight of 525.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111372304
• Molecular Formula: C19H33ClIN5S
• Molecular Weight: 525.93 g/mol
• Exact Mass: 525.12
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCN(C)CC1)NCCSc1ccc(Cl)cc1.I
• InChI: InChI=1S/C19H32ClN5S.HI/c1-4-21-19(22-9-14-26-18-7-5-17(20)6-8-18)23-15-16(2)25-12-10-24(3)11-13-25;/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: AAJXHHSCLZMNHE-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111372304) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)NCCSc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is AAJXHHSCLZMNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5S.HI/c1-4-21-19(22-9-14-26-18-7-5-17(20)6-8-18)23-15-16(2)25-12-10-24(3)11-13-25;/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 525.93 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111372304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).