3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C17H33N5OS — CID 109456938

About 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456938) has the molecular formula C17H33N5OS and a molecular weight of 355.55 g/mol. Its IUPAC name is 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

• Compound Name: 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
• PubChem CID: 109456938
• Molecular Formula: C17H33N5OS
• Molecular Weight: 355.55 g/mol
• Exact Mass: 355.24
• IUPAC Name: 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
• SMILES: CCCCN(C)CCN/C(=N\C)N(C)Cc1csc(C(C)OC)n1
• InChI: InChI=1S/C17H33N5OS/c1-7-8-10-21(4)11-9-19-17(18-3)22(5)12-15-13-24-16(20-15)14(2)23-6/h13-14H,7-12H2,1-6H3,(H,18,19)
• InChIKey: NSIHBUWYMLCTFH-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.55
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?

The IUPAC name of 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456938) is 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

What is the SMILES notation for 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?

The canonical SMILES for 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is CCCCN(C)CCN/C(=N\C)N(C)Cc1csc(C(C)OC)n1.

What is the InChIKey of 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?

The InChIKey is NSIHBUWYMLCTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5OS/c1-7-8-10-21(4)11-9-19-17(18-3)22(5)12-15-13-24-16(20-15)14(2)23-6/h13-14H,7-12H2,1-6H3,(H,18,19).

What are the key properties of 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?

3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 355.55 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).