5-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 83038
• Molecular Formular: C13H8Cl2N2O2S
• Molecular Mass: 327.18582
• Monoisotopic Mass: 325.96835387
• SMILES: N1C(=O)C(=C/C=C(/c2ccc(cc2)Cl)\Cl)C(=O)NC1=S
• Canonical SMILES: Cl/C(=C\C=C1C(=O)NC(=S)NC1=O)/c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl2N2O2S/c14-8-3-1-7(2-4-8)10(15)6-5-9-11(18)16-13(20)17-12(9)19/h1-6H,(H2,16,17,18,19,20)
• InChIKey: RNGOPYPJSXTVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 5-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-2-thioxohexahydropyrimidine-4,6-dione

Database IDs

• MDL Number: MFCD00123340
• PubChem SID: 162070157
• PubChem CID: 5709094

CALCULATED PROPERTIES

• Acid pKa: 7.4405737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9537013
• LogD (pH = 7.4): 2.6817539
• Log P: 2.9585965
• Molar Refractivity: 83.9517 cm^3
• Polarizability: 31.673565 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true