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

C₁₆H₂₈N₄OS — CID 109384984

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

3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384984) has the molecular formula C₁₆H₂₈N₄OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
• PubChem CID: 109384984
• Molecular Formula: C₁₆H₂₈N₄OS
• Molecular Weight: 324.49 g/mol
• Exact Mass: 324.20
• IUPAC Name: 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\CCCc1nc(C)cs1)N(C)CC1CCOC1
• InChI: InChI=1S/C16H28N4OS/c1-4-17-16(20(3)10-14-7-9-21-11-14)18-8-5-6-15-19-13(2)12-22-15/h12,14H,4-11H2,1-3H3,(H,17,18)
• InChIKey: QFDYSXHZYIJCHI-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109384984) is 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine.

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

The canonical SMILES for 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCCc1nc(C)cs1)N(C)CC1CCOC1.

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

The InChIKey is QFDYSXHZYIJCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-4-17-16(20(3)10-14-7-9-21-11-14)18-8-5-6-15-19-13(2)12-22-15/h12,14H,4-11H2,1-3H3,(H,17,18).

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

3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109384984 — identifiers, structure, computed properties (public domain)

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