2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H34IN7S — CID 111861446

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111861446) has the molecular formula C20H34IN7S and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111861446
• Molecular Formula: C20H34IN7S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCCc2cccs2)NC2CCN(C(C)C)CC2)n1C.I
• InChI: InChI=1S/C20H33N7S.HI/c1-15(2)27-11-8-17(9-12-27)23-20(21-10-7-18-6-5-13-28-18)22-14-19-25-24-16(3)26(19)4;/h5-6,13,15,17H,7-12,14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: DDMYLEYBKNJKEU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111861446) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCCc2cccs2)NC2CCN(C(C)C)CC2)n1C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is DDMYLEYBKNJKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7S.HI/c1-15(2)27-11-8-17(9-12-27)23-20(21-10-7-18-6-5-13-28-18)22-14-19-25-24-16(3)26(19)4;/h5-6,13,15,17H,7-12,14H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111861446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).