3-amino-1-(pyridin-3-yl)thiourea

• ChemBase ID: 78477
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: n1cc(ccc1)NC(=S)NN
• Canonical SMILES: NNC(=S)Nc1cccnc1
• InChI: InChI=1S/C6H8N4S/c7-10-6(11)9-5-2-1-3-8-4-5/h1-4H,7H2,(H2,9,10,11)
• InChIKey: IZZXENNHSGUQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(pyridin-3-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(pyridin-3-yl)thiourea
• Synonyms: 4-(Pyridin-3-yl)-thiosemicarbazide; N-pyridin-3-ylhydrazinecarbothioamide

Database IDs

• CAS Number: 34955-25-4
• MDL Number: MFCD03869992
• PubChem SID: 162043244
• PubChem CID: 2386020

CALCULATED PROPERTIES

• Acid pKa: 9.377096
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.21541108
• LogD (pH = 7.4): 0.24830882
• Log P: 0.2531321
• Molar Refractivity: 49.9158 cm^3
• Polarizability: 18.402962 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C; 177-178°C
• Hydrophobicity(logP): -1.238

Product Information

• Purity: 95%