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

C13H25IN4S — CID 111509892

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

1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111509892) has the molecular formula C13H25IN4S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111509892
• Molecular Formula: C13H25IN4S
• Molecular Weight: 396.34 g/mol
• Exact Mass: 396.08
• IUPAC Name: 1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NC(C)C(C)C.I
• InChI: InChI=1S/C13H24N4S.HI/c1-6-14-13(17-11(5)9(2)3)16-8-12-15-7-10(4)18-12;/h7,9,11H,6,8H2,1-5H3,(H2,14,16,17);1H
• InChIKey: FLAODMUPSPSCDP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.34
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111509892) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

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

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

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

The InChIKey is FLAODMUPSPSCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.HI/c1-6-14-13(17-11(5)9(2)3)16-8-12-15-7-10(4)18-12;/h7,9,11H,6,8H2,1-5H3,(H2,14,16,17);1H.

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

1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 396.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).