1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C20H30IN5S2 — CID 111535277

About 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111535277) has the molecular formula C20H30IN5S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111535277
• Molecular Formula: C20H30IN5S2
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.10
• IUPAC Name: 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCc1ncc(CC)s1.I
• InChI: InChI=1S/C20H29N5S2.HI/c1-3-18-14-22-19(27-18)15-24-20(21-4-2)23-13-16-5-7-17(8-6-16)25-9-11-26-12-10-25;/h5-8,14H,3-4,9-13,15H2,1-2H3,(H2,21,23,24);1H
• InChIKey: ZDYYOJZIOSCMOA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111535277) is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCc1ncc(CC)s1.I.

What is the InChIKey of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is ZDYYOJZIOSCMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S2.HI/c1-3-18-14-22-19(27-18)15-24-20(21-4-2)23-13-16-5-7-17(8-6-16)25-9-11-26-12-10-25;/h5-8,14H,3-4,9-13,15H2,1-2H3,(H2,21,23,24);1H.

What are the key properties of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111535277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).