1-{[1-(2-chloro-5-nitrophenyl)ethylidene]amino}-3-methylthiourea

• ChemBase ID: 81457
• Molecular Formular: C10H11ClN4O2S
• Molecular Mass: 286.73794
• Monoisotopic Mass: 286.02912429
• SMILES: [N+](=O)(c1ccc(c(c1)/C(=N/NC(=S)NC)/C)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(/C(=N/NC(=S)NC)/C)c(cc1)Cl
• InChI: InChI=1S/C10H11ClN4O2S/c1-6(13-14-10(18)12-2)8-5-7(15(16)17)3-4-9(8)11/h3-5H,1-2H3,(H2,12,14,18)
• InChIKey: AJLXMMKUWOHNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-chloro-5-nitrophenyl)ethylidene]amino}-3-methylthiourea
• IUPAC Traditional name: 1-{[1-(2-chloro-5-nitrophenyl)ethylidene]amino}-3-methylthiourea
• Synonyms: N1-methyl-2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00830009
• PubChem SID: 162068576
• PubChem CID: 9582160

CALCULATED PROPERTIES

• Acid pKa: 11.322225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2781236
• LogD (pH = 7.4): 2.2780805
• Log P: 2.2781343
• Molar Refractivity: 75.0776 cm^3
• Polarizability: 27.915958 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true