N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide

C21H31IN4OS — CID 109481075

About N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide

N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109481075) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide
• PubChem CID: 109481075
• Molecular Formula: C21H31IN4OS
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.13
• IUPAC Name: N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cnc(CC(C)C)s1)N1CCOC(c2ccccc2C)C1.I
• InChI: InChI=1S/C21H30N4OS.HI/c1-15(2)11-20-23-12-17(27-20)13-24-21(22-4)25-9-10-26-19(14-25)18-8-6-5-7-16(18)3;/h5-8,12,15,19H,9-11,13-14H2,1-4H3,(H,22,24);1H
• InChIKey: BCIDBGOCQDIKHE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	4.42
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 N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide (CID 109481075) is N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1cnc(CC(C)C)s1)N1CCOC(c2ccccc2C)C1.I.

What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide?

The InChIKey is BCIDBGOCQDIKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-15(2)11-20-23-12-17(27-20)13-24-21(22-4)25-9-10-26-19(14-25)18-8-6-5-7-16(18)3;/h5-8,12,15,19H,9-11,13-14H2,1-4H3,(H,22,24);1H.

What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide?

N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-2-(2-methylphenyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109481075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).