(1-{[(2,3-dichlorophenyl)carbamothioyl]amino}ethyl)phosphonic acid

• ChemBase ID: 84150
• Molecular Formular: C9H11Cl2N2O3PS
• Molecular Mass: 329.140001
• Monoisotopic Mass: 327.96050521
• SMILES: P(=O)(C(NC(=S)Nc1c(c(ccc1)Cl)Cl)C)(O)O
• Canonical SMILES: CC(P(=O)(O)O)NC(=S)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H11Cl2N2O3PS/c1-5(17(14,15)16)12-9(18)13-7-4-2-3-6(10)8(7)11/h2-5H,1H3,(H2,12,13,18)(H2,14,15,16)
• InChIKey: NKGKGJOEOXHLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[(2,3-dichlorophenyl)carbamothioyl]amino}ethyl)phosphonic acid
• IUPAC Traditional name: 1-{[(2,3-dichlorophenyl)carbamothioyl]amino}ethylphosphonic acid
• Synonyms: 1-{[(2,3-dichloroanilino)carbothioyl]amino}ethylphosphonic acid

Database IDs

• MDL Number: MFCD00662302
• PubChem SID: 162071266
• PubChem CID: 2781535

CALCULATED PROPERTIES

• Acid pKa: 1.5038892
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.072378635
• LogD (pH = 7.4): -0.17791516
• Log P: 2.2260816
• Molar Refractivity: 77.4205 cm^3
• Polarizability: 29.676905 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true