1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H24F3IN6S — CID 111916068

About 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111916068) has the molecular formula C17H24F3IN6S and a molecular weight of 528.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111916068
• Molecular Formula: C17H24F3IN6S
• Molecular Weight: 528.39 g/mol
• Exact Mass: 528.08
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCNc1nc2ccccc2s1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H23F3N6S.HI/c1-21-15(24-12-6-9-26(10-12)11-17(18,19)20)22-7-8-23-16-25-13-4-2-3-5-14(13)27-16;/h2-5,12H,6-11H2,1H3,(H,23,25)(H2,21,22,24);1H
• InChIKey: AIDQCEKFDIWWTH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 64.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111916068) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCNc1nc2ccccc2s1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is AIDQCEKFDIWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6S.HI/c1-21-15(24-12-6-9-26(10-12)11-17(18,19)20)22-7-8-23-16-25-13-4-2-3-5-14(13)27-16;/h2-5,12H,6-11H2,1H3,(H,23,25)(H2,21,22,24);1H.

What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 528.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111916068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).