1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C19H29IN4O3S — CID 111775845

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111775845) has the molecular formula C19H29IN4O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111775845
• Molecular Formula: C19H29IN4O3S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.10
• IUPAC Name: 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1nc(C)c(C)s1.I
• InChI: InChI=1S/C19H28N4O3S.HI/c1-7-20-19(22-11-18-23-12(2)13(3)27-18)21-10-14-8-16(25-5)17(26-6)9-15(14)24-4;/h8-9H,7,10-11H2,1-6H3,(H2,20,21,22);1H
• InChIKey: NNQUMOUCOLHFMW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111775845) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1nc(C)c(C)s1.I.

What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is NNQUMOUCOLHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.HI/c1-7-20-19(22-11-18-23-12(2)13(3)27-18)21-10-14-8-16(25-5)17(26-6)9-15(14)24-4;/h8-9H,7,10-11H2,1-6H3,(H2,20,21,22);1H.

What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 520.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111775845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).