3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C17H27N5OS3 — CID 109455842

About 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 109455842) has the molecular formula C17H27N5OS3 and a molecular weight of 413.64 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

• Compound Name: 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
• PubChem CID: 109455842
• Molecular Formula: C17H27N5OS3
• Molecular Weight: 413.64 g/mol
• Exact Mass: 413.14
• IUPAC Name: 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
• SMILES: CCN/C(=N\CCCSc1nccs1)N(C)Cc1csc(C(C)OC)n1
• InChI: InChI=1S/C17H27N5OS3/c1-5-18-16(19-7-6-9-24-17-20-8-10-25-17)22(3)11-14-12-26-15(21-14)13(2)23-4/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,18,19)
• InChIKey: YHNYHAMSMCPMAR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 62.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?

The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 109455842) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?

The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CCN/C(=N\CCCSc1nccs1)N(C)Cc1csc(C(C)OC)n1.

What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?

The InChIKey is YHNYHAMSMCPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS3/c1-5-18-16(19-7-6-9-24-17-20-8-10-25-17)22(3)11-14-12-26-15(21-14)13(2)23-4/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,18,19).

What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 413.64 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 109455842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).