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

C18H26N6O3S — CID 109456410

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 109456410) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
• PubChem CID: 109456410
• Molecular Formula: C18H26N6O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.18
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
• SMILES: C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N(C)Cc1csc(C(C)OC)n1
• InChI: InChI=1S/C18H26N6O3S/c1-13(27-4)17-22-15(12-28-17)11-23(3)18(19-2)21-10-9-20-14-5-7-16(8-6-14)24(25)26/h5-8,12-13,20H,9-11H2,1-4H3,(H,19,21)
• InChIKey: ZSLFARNHCBDAAW-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 104.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine (CID 109456410) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine.

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

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N(C)Cc1csc(C(C)OC)n1.

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

The InChIKey is ZSLFARNHCBDAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-13(27-4)17-22-15(12-28-17)11-23(3)18(19-2)21-10-9-20-14-5-7-16(8-6-14)24(25)26/h5-8,12-13,20H,9-11H2,1-4H3,(H,19,21).

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 406.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 109456410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).