ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate

C24H23Cl2N5O2S — CID 139942676

About ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate

ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate (PubChem CID 139942676) has the molecular formula C24H23Cl2N5O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate
• PubChem CID: 139942676
• Molecular Formula: C24H23Cl2N5O2S
• Molecular Weight: 516.45 g/mol
• Exact Mass: 515.09
• IUPAC Name: ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate
• SMILES: CCOC(=O)NC(=S)N(CCc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H23Cl2N5O2S/c1-2-33-24(32)29-23(34)30(15-19-4-3-5-21(25)22(19)26)11-10-20-13-28-16-31(20)14-18-8-6-17(12-27)7-9-18/h3-9,13,16H,2,10-11,14-15H2,1H3,(H,29,32,34)
• InChIKey: IJRKIIZLEFHVHG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate?

The IUPAC name of ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate (CID 139942676) is ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate.

What is the SMILES notation for ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate?

The canonical SMILES for ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)N(CCc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl.

What is the InChIKey of ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate?

The InChIKey is IJRKIIZLEFHVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2S/c1-2-33-24(32)29-23(34)30(15-19-4-3-5-21(25)22(19)26)11-10-20-13-28-16-31(20)14-18-8-6-17(12-27)7-9-18/h3-9,13,16H,2,10-11,14-15H2,1H3,(H,29,32,34).

What are the key properties of ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate?

ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate has a molecular weight of 516.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(2,3-dichlorophenyl)methyl]carbamothioyl]carbamate is sourced from PubChem (CID 139942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).