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

• ChemBase ID: 52202
• Molecular Formular: C7H10N4S
• Molecular Mass: 182.2461
• Monoisotopic Mass: 182.06261734
• SMILES: NNC(=S)NCc1cnccc1
• Canonical SMILES: NNC(=S)NCc1cccnc1
• InChI: InChI=1S/C7H10N4S/c8-11-7(12)10-5-6-2-1-3-9-4-6/h1-4H,5,8H2,(H2,10,11,12)
• InChIKey: APBGERKKEPNJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(pyridin-3-ylmethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(pyridin-3-ylmethyl)thiourea
• Synonyms: 4-(3-Picolyl)-3-thiosemicarbazide; N-(pyridin-3-ylmethyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 76609-47-7
• MDL Number: MFCD00060531
• PubChem SID: 162056965
• PubChem CID: 676467

CALCULATED PROPERTIES

• Acid pKa: 13.903806
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.12212795
• LogD (pH = 7.4): -0.041099682
• Log P: -0.039963216
• Molar Refractivity: 52.97 cm^3
• Polarizability: 20.246191 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C (dec)
• Hydrophobicity(logP): -0.905

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%