1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 248491
• Molecular Formular: C10H6Cl2N2O2S
• Molecular Mass: 289.13784
• Monoisotopic Mass: 287.9527038
• SMILES: N1(C(=S)NC(=O)CC1=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1CC(=O)N(C(=S)N1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H6Cl2N2O2S/c11-6-2-1-5(3-7(6)12)14-9(16)4-8(15)13-10(14)17/h1-3H,4H2,(H,13,15,17)
• InChIKey: YKDQVWZQAYGGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-(3,4-dichlorophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Database IDs

• MDL Number: MFCD02192570
• PubChem SID: 164304401
• PubChem CID: 2266625

CALCULATED PROPERTIES

• Acid pKa: 3.6032443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82845217
• LogD (pH = 7.4): -0.38332447
• Log P: 2.7085505
• Molar Refractivity: 68.2496 cm^3
• Polarizability: 26.678642 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%