2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C19H28N4OS2 — CID 111832195

About 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111832195) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
• PubChem CID: 111832195
• Molecular Formula: C19H28N4OS2
• Molecular Weight: 392.59 g/mol
• Exact Mass: 392.17
• IUPAC Name: 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
• SMILES: C/N=C(/NCCCOC(C)c1ccccc1)NCCCSc1nccs1
• InChI: InChI=1S/C19H28N4OS2/c1-16(17-8-4-3-5-9-17)24-13-6-10-21-18(20-2)22-11-7-14-25-19-23-12-15-26-19/h3-5,8-9,12,15-16H,6-7,10-11,13-14H2,1-2H3,(H2,20,21,22)
• InChIKey: OGIVAGFSBMXYBT-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.59
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111832195) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

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

The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is C/N=C(/NCCCOC(C)c1ccccc1)NCCCSc1nccs1.

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

The InChIKey is OGIVAGFSBMXYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-16(17-8-4-3-5-9-17)24-13-6-10-21-18(20-2)22-11-7-14-25-19-23-12-15-26-19/h3-5,8-9,12,15-16H,6-7,10-11,13-14H2,1-2H3,(H2,20,21,22).

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

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 392.59 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111832195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).