N-(2-((((3,5-Dimethylphenyl)amino)thioxomethyl)amino)cyclopentyl)-N-methyl-4-nitrobenzamide

Base Information

• Chemical Name: N-(2-((((3,5-Dimethylphenyl)amino)thioxomethyl)amino)cyclopentyl)-N-methyl-4-nitrobenzamide
• CAS No.: 77051-90-2
• Molecular Formula: C22H26 N4 O3 S
• Molecular Weight: 426.53
• DSSTox Substance ID: DTXSID70998329
• Mol file: 77051-90-2.mol

Synonyms:77051-90-2;N-(2-((((3,5-Dimethylphenyl)amino)thioxomethyl)amino)cyclopentyl)-N-methyl-4-nitrobenzamide;Benzamide, N-(2-((((3,5-dimethylphenyl)amino)thioxomethyl)amino)cyclopentyl)-N-methyl-4-nitro-;DTXSID70998329;LS-26722;N'-(3,5-Dimethylphenyl)-N-{2-[methyl(4-nitrobenzoyl)amino]cyclopentyl}carbamimidothioic acid

Chemical Property of N-(2-((((3,5-Dimethylphenyl)amino)thioxomethyl)amino)cyclopentyl)-N-methyl-4-nitrobenzamide

Chemical Property:

• Vapor Pressure: 9.55E-15mmHg at 25°C
• Boiling Point: 608.4°C at 760 mmHg
• PKA: 12.66±0.70(Predicted)
• Flash Point: 321.7°C
• PSA: 129.32000
• Density: 1.29g/cm³
• LogP: 5.32590
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 426.17256188
• Heavy Atom Count: 30
• Complexity: 622

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)NC(=S)NC2CCCC2N(C)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C