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

C21H38IN5OS — CID 111759798

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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111759798) has the molecular formula C21H38IN5OS and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111759798
• Molecular Formula: C21H38IN5OS
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1sc(C)nc1C.I
• InChI: InChI=1S/C21H37N5OS.HI/c1-4-22-20(23-11-8-19-17(2)25-18(3)28-19)24-16-21(9-6-5-7-10-21)26-12-14-27-15-13-26;/h4-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: HGGNUIQOVVAJMB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111759798) is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1sc(C)nc1C.I.

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

The InChIKey is HGGNUIQOVVAJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS.HI/c1-4-22-20(23-11-8-19-17(2)25-18(3)28-19)24-16-21(9-6-5-7-10-21)26-12-14-27-15-13-26;/h4-16H2,1-3H3,(H2,22,23,24);1H.

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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 535.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111759798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).