2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C20H33IN6OS — CID 111069903

About 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111069903) has the molecular formula C20H33IN6OS and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111069903
• Molecular Formula: C20H33IN6OS
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: CSc1nnc(CCC/N=C(\N)Nc2ccc(OC(C)C)cc2)n1CC(C)C.I
• InChI: InChI=1S/C20H32N6OS.HI/c1-14(2)13-26-18(24-25-20(26)28-5)7-6-12-22-19(21)23-16-8-10-17(11-9-16)27-15(3)4;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H3,21,22,23);1H
• InChIKey: IBSZNHXWEKFZCG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 90.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111069903) is 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CSc1nnc(CCC/N=C(\N)Nc2ccc(OC(C)C)cc2)n1CC(C)C.I.

What is the InChIKey of 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is IBSZNHXWEKFZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6OS.HI/c1-14(2)13-26-18(24-25-20(26)28-5)7-6-12-22-19(21)23-16-8-10-17(11-9-16)27-15(3)4;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H3,21,22,23);1H.

What are the key properties of 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 532.50 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111069903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).