[(2-chlorophenyl)methyl]thiourea

• ChemBase ID: 123644
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: C(=S)(NCc1c(Cl)cccc1)N
• Canonical SMILES: NC(=S)NCc1ccccc1Cl
• InChI: InChI=1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: QLMHBOTXLHXVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl]thiourea
• IUPAC Traditional name: (2-chlorophenyl)methylthiourea
• Synonyms: 1-(2-chlorobenzyl)thiourea

Database IDs

• PubChem SID: 162217997
• PubChem CID: 22400378

CALCULATED PROPERTIES

• Acid pKa: 13.084805
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0782285
• LogD (pH = 7.4): 2.0782275
• Log P: 2.0782297
• Molar Refractivity: 55.4476 cm^3
• Polarizability: 21.578527 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true