2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(p-sulfophenyl)-

Base Information

• Chemical Name: 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(p-sulfophenyl)-
• CAS No.: 63704-52-9
• Molecular Formula: C13H16N2O3S2
• Molecular Weight: 312.41
• NSC Number: 49840
• DSSTox Substance ID: DTXSID00213118
• Nikkaji Number: J87.003J
• Mol file: 63704-52-9.mol

Synonyms:USAF K-2598;63704-52-9;2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(p-sulfophenyl)-;1-(p-Sulfophenyl)-2-thio-4,4,6-trimethyl dihydropyrimidine;2(1H)-Pyrimidinethione, 3,4-dihydro-1-(p-sulfophenyl)-4,4,6-trimethyl-;NSC49840;DTXSID00213118;NSC 49840;NSC-49840;LS-135631;Benzenesulfonic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-;Benzenesulfonic acid,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-

Chemical Property of 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(p-sulfophenyl)-

Chemical Property:

• PKA: -0.87±0.50(Predicted)
• PSA: 117.15000
• Density: 1.44g/cm³
• LogP: 3.30290
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 312.06023472
• Heavy Atom Count: 20
• Complexity: 526

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(NC(=S)N1C2=CC=C(C=C2)S(=O)(=O)O)(C)C