[(pyridin-3-ylmethylidene)amino]thiourea

• ChemBase ID: 111290
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: NC(=S)N/N=C/c1cccnc1
• Canonical SMILES: NC(=S)N/N=C/c1cccnc1
• InChI: InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)
• InChIKey: ABWLRVJYVVQTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pyridin-3-ylmethylidene)amino]thiourea
• IUPAC Traditional name: (pyridin-3-ylmethylidene)aminothiourea
• Synonyms: PYRIDINE-3-ALDEHYDE THIOSEMICARBAZONE

Database IDs

• CAS Number: 555-90-8
• PubChem SID: 162097090
• PubChem CID: 6474573

CALCULATED PROPERTIES

• Acid pKa: 11.705308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.41941512
• LogD (pH = 7.4): 0.44723818
• Log P: 0.44761193
• Molar Refractivity: 52.0757 cm^3
• Polarizability: 19.539558 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true