[(E)-(pyridin-2-ylmethylidene)amino]thiourea

• ChemBase ID: 259840
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: C(=S)(N/N=C/c1ncccc1)N
• Canonical SMILES: NC(=S)N/N=C/c1ccccn1
• InChI: InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-3-1-2-4-9-6/h1-5H,(H3,8,11,12)/b10-5+
• InChIKey: GXBCCUBTQFNGFA-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(pyridin-2-ylmethylidene)amino]thiourea
• IUPAC Traditional name: (E)-(pyridin-2-ylmethylidene)aminothiourea
• Synonyms: [(E)-(pyridin-2-ylmethylidene)amino]thiourea

Database IDs

• CAS Number: 3608-75-1
• MDL Number: MFCD00160323
• PubChem SID: 164315750
• PubChem CID: 5382559

CALCULATED PROPERTIES

• Acid pKa: 11.670384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.120661
• LogD (pH = 7.4): 1.1221334
• Log P: 1.1221551
• Molar Refractivity: 51.6905 cm^3
• Polarizability: 19.54299 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%