1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C24H33IN6S — CID 111850993

About 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111850993) has the molecular formula C24H33IN6S and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111850993
• Molecular Formula: C24H33IN6S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCc1nc2c(s1)CCCC2.I
• InChI: InChI=1S/C24H32N6S.HI/c1-2-25-24(26-14-7-13-23-29-21-11-5-6-12-22(21)31-23)27-17-19-9-3-4-10-20(19)18-30-16-8-15-28-30;/h3-4,8-10,15-16H,2,5-7,11-14,17-18H2,1H3,(H2,25,26,27);1H
• InChIKey: ZXIPXZQZEFQVLE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	4.57
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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111850993) is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCc1nc2c(s1)CCCC2.I.

What is the InChIKey of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZXIPXZQZEFQVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6S.HI/c1-2-25-24(26-14-7-13-23-29-21-11-5-6-12-22(21)31-23)27-17-19-9-3-4-10-20(19)18-30-16-8-15-28-30;/h3-4,8-10,15-16H,2,5-7,11-14,17-18H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 564.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111850993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).