N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H22ClF3IN5OS — CID 111689239

About N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111689239) has the molecular formula C18H22ClF3IN5OS and a molecular weight of 575.83 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111689239
• Molecular Formula: C18H22ClF3IN5OS
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.02
• IUPAC Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C18H21ClF3N5OS.HI/c1-11-3-4-13(12(19)9-11)26-15(28)5-7-24-17(23-2)25-8-6-16-27-14(10-29-16)18(20,21)22;/h3-4,9-10H,5-8H2,1-2H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: BEYMAOYLDYDYAF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
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 N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111689239) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is BEYMAOYLDYDYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5OS.HI/c1-11-3-4-13(12(19)9-11)26-15(28)5-7-24-17(23-2)25-8-6-16-27-14(10-29-16)18(20,21)22;/h3-4,9-10H,5-8H2,1-2H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 575.83 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111689239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).