1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C19H28N4OS — CID 111524960

About 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111524960) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
• PubChem CID: 111524960
• Molecular Formula: C19H28N4OS
• Molecular Weight: 360.53 g/mol
• Exact Mass: 360.20
• IUPAC Name: 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1ncc(C)s1
• InChI: InChI=1S/C19H28N4OS/c1-5-20-19(23-12-18-21-10-15(4)25-18)22-11-16-7-6-8-17(9-16)13-24-14(2)3/h6-10,14H,5,11-13H2,1-4H3,(H2,20,22,23)
• InChIKey: WVMOIHNWRTWGFY-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.53
LogP ≤ 5	3.63
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 111524960) is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1ncc(C)s1.

What is the InChIKey of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?

The InChIKey is WVMOIHNWRTWGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-5-20-19(23-12-18-21-10-15(4)25-18)22-11-16-7-6-8-17(9-16)13-24-14(2)3/h6-10,14H,5,11-13H2,1-4H3,(H2,20,22,23).

What are the key properties of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).