2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide

C28H32Cl2N6OS — CID 142631791

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide (PubChem CID 142631791) has the molecular formula C28H32Cl2N6OS and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide
• PubChem CID: 142631791
• Molecular Formula: C28H32Cl2N6OS
• Molecular Weight: 571.58 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide
• SMILES: CCCNC(=S)N(Cc1cccc(Cl)c1Cl)CC(C)(C)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C28H32Cl2N6OS/c1-4-12-33-27(38)35(17-22-6-5-7-24(29)26(22)30)18-28(2,3)34-25(37)13-23-15-32-19-36(23)16-21-10-8-20(14-31)9-11-21/h5-11,15,19H,4,12-13,16-18H2,1-3H3,(H,33,38)(H,34,37)
• InChIKey: ZRBMAYUVOWSRTP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide (CID 142631791) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide is CCCNC(=S)N(Cc1cccc(Cl)c1Cl)CC(C)(C)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide?

The InChIKey is ZRBMAYUVOWSRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6OS/c1-4-12-33-27(38)35(17-22-6-5-7-24(29)26(22)30)18-28(2,3)34-25(37)13-23-15-32-19-36(23)16-21-10-8-20(14-31)9-11-21/h5-11,15,19H,4,12-13,16-18H2,1-3H3,(H,33,38)(H,34,37).

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide has a molecular weight of 571.58 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]-2-methylpropan-2-yl]acetamide is sourced from PubChem (CID 142631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).