{[(2,6-dichloropyridin-4-yl)methylidene]amino}thiourea

• ChemBase ID: 84516
• Molecular Formular: C7H6Cl2N4S
• Molecular Mass: 249.12034
• Monoisotopic Mass: 247.96902257
• SMILES: n1c(cc(cc1Cl)/C=N/NC(=S)N)Cl
• Canonical SMILES: NC(=S)N/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C7H6Cl2N4S/c8-5-1-4(2-6(9)12-5)3-11-13-7(10)14/h1-3H,(H3,10,13,14)
• InChIKey: WJEWKFYBIVCFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2,6-dichloropyridin-4-yl)methylidene]amino}thiourea
• IUPAC Traditional name: [(2,6-dichloropyridin-4-yl)methylidene]aminothiourea
• Synonyms: 2-[(2,6-dichloropyridin-4-yl)methylene]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD01764524
• PubChem SID: 162071632
• PubChem CID: 5709587

CALCULATED PROPERTIES

• Acid pKa: 11.708305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0960479
• LogD (pH = 7.4): 2.0960512
• Log P: 2.0960557
• Molar Refractivity: 63.8079 cm^3
• Polarizability: 23.46805 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true