1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C17H26IN5S — CID 111522157

About 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522157) has the molecular formula C17H26IN5S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111522157
• Molecular Formula: C17H26IN5S
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.10
• IUPAC Name: 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NCCN(C)c1ccccc1.I
• InChI: InChI=1S/C17H25N5S.HI/c1-4-18-17(21-13-16-20-12-14(2)23-16)19-10-11-22(3)15-8-6-5-7-9-15;/h5-9,12H,4,10-11,13H2,1-3H3,(H2,18,19,21);1H
• InChIKey: LLJGMMNTLBKSDW-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522157) is 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCN(C)c1ccccc1.I.

What is the InChIKey of 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is LLJGMMNTLBKSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.HI/c1-4-18-17(21-13-16-20-12-14(2)23-16)19-10-11-22(3)15-8-6-5-7-9-15;/h5-9,12H,4,10-11,13H2,1-3H3,(H2,18,19,21);1H.

What are the key properties of 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).