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

C31H30Cl2N6O2S — CID 142631736

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide (PubChem CID 142631736) has the molecular formula C31H30Cl2N6O2S and a molecular weight of 621.59 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide
• PubChem CID: 142631736
• Molecular Formula: C31H30Cl2N6O2S
• Molecular Weight: 621.59 g/mol
• Exact Mass: 620.15
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide
• SMILES: CC(C)(CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(O)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C31H30Cl2N6O2S/c1-31(2,37-28(41)14-25-16-35-20-39(25)17-22-8-6-21(15-34)7-9-22)19-38(18-23-4-3-5-27(32)29(23)33)30(42)36-24-10-12-26(40)13-11-24/h3-13,16,20,40H,14,17-19H2,1-2H3,(H,36,42)(H,37,41)
• InChIKey: GWZBOLWXZPPNNX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 106.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide (CID 142631736) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]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-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide is CC(C)(CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(O)cc1)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-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide?

The InChIKey is GWZBOLWXZPPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N6O2S/c1-31(2,37-28(41)14-25-16-35-20-39(25)17-22-8-6-21(15-34)7-9-22)19-38(18-23-4-3-5-27(32)29(23)33)30(42)36-24-10-12-26(40)13-11-24/h3-13,16,20,40H,14,17-19H2,1-2H3,(H,36,42)(H,37,41).

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[1-[(2,3-dichlorophenyl)methyl-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide has a molecular weight of 621.59 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(4-hydroxyphenyl)carbamothioyl]amino]-2-methylpropan-2-yl]acetamide is sourced from PubChem (CID 142631736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).