1,3-bis(2-chlorophenyl)thiourea

• ChemBase ID: 230606
• Molecular Formular: C13H10Cl2N2S
• Molecular Mass: 297.2029
• Monoisotopic Mass: 295.99417469
• SMILES: C(=S)(Nc1c(Cl)cccc1)Nc1c(Cl)cccc1
• Canonical SMILES: S=C(Nc1ccccc1Cl)Nc1ccccc1Cl
• InChI: InChI=1S/C13H10Cl2N2S/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)
• InChIKey: RJTJZLBYKUDXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-chlorophenyl)thiourea
• IUPAC Traditional name: 1,3-bis(2-chlorophenyl)thiourea
• Synonyms: 1,3-Bis-(2-chloro-phenyl)-thiourea

Database IDs

• CAS Number: 1219-68-7
• MDL Number: MFCD00028378
• PubChem SID: 164286516
• PubChem CID: 718337

CALCULATED PROPERTIES

• Acid pKa: 7.860233
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 5.214816
• LogD (pH = 7.4): 5.086656
• Log P: 5.2166142
• Molar Refractivity: 83.6533 cm^3
• Polarizability: 31.212622 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.884

Product Information

• Purity: 95%