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

C20H31IN4O2S — CID 111478606

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111478606) has the molecular formula C20H31IN4O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111478606
• Molecular Formula: C20H31IN4O2S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1nc(C)c(C)s1.I
• InChI: InChI=1S/C20H30N4O2S.HI/c1-5-26-12-6-11-21-20(23-14-19-24-15(2)16(3)27-19)22-13-17-7-9-18(25-4)10-8-17;/h7-10H,5-6,11-14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: WWHIBUUAEKAUJZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111478606) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1nc(C)c(C)s1.I.

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

The InChIKey is WWHIBUUAEKAUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S.HI/c1-5-26-12-6-11-21-20(23-14-19-24-15(2)16(3)27-19)22-13-17-7-9-18(25-4)10-8-17;/h7-10H,5-6,11-14H2,1-4H3,(H2,21,22,23);1H.

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 518.47 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111478606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).