N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide

C28H26Cl2N4OS — CID 143259857

About N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide

N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide (PubChem CID 143259857) has the molecular formula C28H26Cl2N4OS and a molecular weight of 537.52 g/mol. Its IUPAC name is N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide
• PubChem CID: 143259857
• Molecular Formula: C28H26Cl2N4OS
• Molecular Weight: 537.52 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide
• SMILES: Cc1c(C(=O)N(C)C2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#CCN=C=S)cc1
• InChI: InChI=1S/C28H26Cl2N4OS/c1-19-26(28(35)33(2)22-8-4-3-5-9-22)32-27(24-15-12-21(29)17-25(24)30)34(19)23-13-10-20(11-14-23)7-6-16-31-18-36/h10-15,17,22H,3-5,8-9,16H2,1-2H3
• InChIKey: UUTYIWKSTSLYEK-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide?

The IUPAC name of N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide (CID 143259857) is N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide?

The canonical SMILES for N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide is Cc1c(C(=O)N(C)C2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#CCN=C=S)cc1.

What is the InChIKey of N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide?

The InChIKey is UUTYIWKSTSLYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4OS/c1-19-26(28(35)33(2)22-8-4-3-5-9-22)32-27(24-15-12-21(29)17-25(24)30)34(19)23-13-10-20(11-14-23)7-6-16-31-18-36/h10-15,17,22H,3-5,8-9,16H2,1-2H3.

What are the key properties of N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide?

N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide has a molecular weight of 537.52 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 143259857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).