{[(4-chlorophenyl)methylidene]amino}thiourea

• ChemBase ID: 86561
• Molecular Formular: C8H8ClN3S
• Molecular Mass: 213.68722
• Monoisotopic Mass: 213.01274595
• SMILES: N(=C\c1ccc(cc1)Cl)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClN3S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
• InChIKey: FABQYDLGFZXBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-chlorophenyl)methylidene]amino}thiourea
• IUPAC Traditional name: [(4-chlorophenyl)methylidene]aminothiourea
• Synonyms: 2-(4-chlorobenzylidene)hydrazine-1-carbothioamide

Database IDs

• CAS Number: 5706-80-9
• MDL Number: MFCD00156131
• PubChem SID: 162073677
• PubChem CID: 6433444

CALCULATED PROPERTIES

• Acid pKa: 11.709354
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2692251
• LogD (pH = 7.4): 2.2693233
• Log P: 2.269329
• Molar Refractivity: 59.0374 cm^3
• Polarizability: 22.301573 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true