1-(2-chlorophenyl)-3-(2-sulfanylphenyl)thiourea

• ChemBase ID: 83951
• Molecular Formular: C13H11ClN2S2
• Molecular Mass: 294.82284
• Monoisotopic Mass: 294.00521804
• SMILES: N(c1c(cccc1)S)C(=S)Nc1ccccc1Cl
• Canonical SMILES: S=C(Nc1ccccc1Cl)Nc1ccccc1S
• InChI: InChI=1S/C13H11ClN2S2/c14-9-5-1-2-6-10(9)15-13(18)16-11-7-3-4-8-12(11)17/h1-8,17H,(H2,15,16,18)
• InChIKey: KGLMBKIOVXIAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(2-sulfanylphenyl)thiourea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2-sulfanylphenyl)thiourea
• Synonyms: N-(2-chlorophenyl)-N'-(2-mercaptophenyl)thiourea

Database IDs

• MDL Number: MFCD00831469
• PubChem SID: 162071067
• PubChem CID: 2781169

CALCULATED PROPERTIES

• Acid pKa: 5.8790445
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 4.5605283
• LogD (pH = 7.4): 3.4275079
• Log P: 4.7057767
• Molar Refractivity: 86.8583 cm^3
• Polarizability: 32.388626 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true