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

C18H27ClIN5S — CID 109423331

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

3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423331) has the molecular formula C18H27ClIN5S and a molecular weight of 507.87 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109423331
• Molecular Formula: C18H27ClIN5S
• Molecular Weight: 507.87 g/mol
• Exact Mass: 507.07
• IUPAC Name: 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC(c1ccc(Cl)cc1)N(C)C)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C18H26ClN5S.HI/c1-13-22-16(12-25-13)11-24(5)18(20-2)21-10-17(23(3)4)14-6-8-15(19)9-7-14;/h6-9,12,17H,10-11H2,1-5H3,(H,20,21);1H
• InChIKey: RLPAFJFONZAGGW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 43.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.87
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423331) is 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC(c1ccc(Cl)cc1)N(C)C)N(C)Cc1csc(C)n1.I.

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

The InChIKey is RLPAFJFONZAGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5S.HI/c1-13-22-16(12-25-13)11-24(5)18(20-2)21-10-17(23(3)4)14-6-8-15(19)9-7-14;/h6-9,12,17H,10-11H2,1-5H3,(H,20,21);1H.

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

3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.87 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).